ciftbx warning: cif_mm.dic data_ line: 34545 Input line length exceeds line_ ciftbx warning: cif_mm.dic data_ line: 38009 No type specified for name _diffrn_refln.attenuator_code ciftbx warning: cif_mm.dic data_ line: 38009 No type specified for name _diffrn_refln_attenuator_code ciftbx warning: cif_mm.dic data_ line: 38009 No type specified for name _refine_analyze.entry_id ciftbx warning: cif_mm.dic data_ line: 38009 No type specified for name _refine_ls_restr_ncs.dom_id Read data from CIF test.cif ciftbx warning: test.cif data_mumbo_jumbo line: 12 Data name _dummy_test not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 12 No category defined for _dummy_test ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat1 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat1 ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat2 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat2 ciftbx warning: test.cif data_mumbo_jumbo line: 5 Category key _audit.revision_id not given for audit ciftbx warning: test.cif data_mumbo_jumbo line: 15 Category key _chemical.entry_id not given for chemical ciftbx warning: test.cif data_mumbo_jumbo line: 16 Category key _chemical_formula.entry_id not given for chemical_formula ciftbx warning: test.cif data_mumbo_jumbo line: 22 Category key _cell.entry_id not given for cell ciftbx warning: test.cif data_mumbo_jumbo line: 29 Category key _cell_measurement.entry_id not given for cell_measurement ciftbx warning: test.cif data_mumbo_jumbo line: 34 Category key _symmetry.entry_id not given for symmetry Access items in data block mumbo_jumbo Cell dimension(s) missing! Cell .0000 14.9560 19.7370 .0000 .0010 .0030 Space group P_2ac_2ab Next data name in CIF is _atom_type_symbol Audit record 91-04-09 text and data added by Tony Willis. 91-04-15 rec'd by co-editor with diagram as manuscript HL7. 91-04-17 adjustments based on first referees report. 91-04-18 adjustments based on second referee's report. Atom sites _atom_site.id _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv s .2020 .7980 .9167 .0300 .0000 .0000 .0000 .0030 _atom_site.id _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv o .4980 .4980 .6667 .0252 .0000 .0000 .0000 .0030 _atom_site.id _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv c1 .4880 .0960 .0380 .0317 .0000 .0000 .0000 .0030 Access items in data block publication Author list Furber, Mark Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Mander, Lewis N. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Patrick, Graham L. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Willis, Anthony C. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ciftbx warning: test.cif data_mumbo_jumbo line: 12 Data name _dummy_test not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 12 No category defined for _dummy_test ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat1 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat1 ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat2 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat2 ciftbx warning: test.cif data_mumbo_jumbo line: 5 Category key _audit.revision_id not given for audit ciftbx warning: test.cif data_mumbo_jumbo line: 15 Category key _chemical.entry_id not given for chemical ciftbx warning: test.cif data_mumbo_jumbo line: 16 Category key _chemical_formula.entry_id not given for chemical_formula ciftbx warning: test.cif data_mumbo_jumbo line: 22 Category key _cell.entry_id not given for cell ciftbx warning: test.cif data_mumbo_jumbo line: 29 Category key _cell_measurement.entry_id not given for cell_measurement ciftbx warning: test.cif data_mumbo_jumbo line: 34 Category key _symmetry.entry_id not given for symmetry Access items in data block mumbo_jumbo _atom_site_aniso_U_11 _atom_site_anisotrop.U[1][1] _atom_site_aniso_U_11 _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][1] _atom_site_aniso_U_11 Atom coordinates and Uij s .2020 .7980 .9167 .0350 .0250 .0250 .0130 .0000 .0000 o .4980 .4980 .6667 c1 .4880 .0960 .0380 ciftbx warning: cif_core.dic data_atom_site_aniso_label line: 413 Attempt to redefine category for item ciftbx warning: cif_core.dic data_atom_site_label line: 700 Attempt to redefine category for item ciftbx warning: cif_core.dic data_atom_type_symbol line: 1256 Attempt to redefine category for item ciftbx warning: cif_core.dic data_audit_author_name line: 1406 Attempt to redefine category for item ciftbx warning: cif_core.dic data_audit_conform_dict_name line: 1463 Attempt to redefine category for item ciftbx warning: cif_core.dic data_chemical_conn_atom_type_symbol line: 2158 Attempt to redefine category for item ciftbx warning: cif_core.dic data_citation_id line: 2620 Attempt to redefine category for item ciftbx warning: cif_core.dic data_diffrn_radiation_wavelength_id line: 3737 Attempt to redefine category for item ciftbx warning: cif_core.dic data_exptl_crystal_id line: 4782 Attempt to redefine category for item ciftbx warning: cif_core.dic data_publ_author_name line: 6048 Attempt to redefine category for item ciftbx warning: cif_core.dic data_publ_body_label line: 6188 Attempt to redefine category for item ciftbx warning: cif_core.dic data_publ_manuscript_incl_extra_item line: 6304 Attempt to redefine category for item ciftbx warning: cif_core.dic data_symmetry_equiv_pos_as_xyz line: 7745 Attempt to redefine category for item Read data from CIF test.cif ciftbx warning: test.cif data_publication line: 85 Heterogeneous categories in loop publ_author vs diffrn_standard_refln ciftbx warning: test.cif data_publication line: 87 Category key _publ_body_label not given for diffrn_standard_refln Access items in data block publication Author list Furber, Mark Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Mander, Lewis N. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Patrick, Graham L. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Willis, Anthony C. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 _atom_site_aniso_U_11 _atom_site_aniso_U_11 _atom_site_aniso_U_11 _atom_site_aniso_U_11 ciftbx warning: cif_mm.dic data_ line: 34545 Input line length exceeds line_ ciftbx warning: cif_mm.dic save__atom_sites_alt.id line: 4254 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__atom_sites_alt_ens.id line: 4415 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__atom_sites_footnote.id line: 4556 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__atom_type.symbol line: 5122 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__audit.revision_id line: 5245 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__audit_author.name line: 5356 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__audit_conform.dict_name line: 5423 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__audit_conform.dict_version line: 5436 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__audit_contact_author.name line: 5556 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__cell_measurement_refln.index_h line: 6314 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__cell_measurement_refln.index_k line: 6333 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__cell_measurement_refln.index_l line: 6352 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_comp.id line: 6483 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_comp_atom.atom_id line: 7150 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_comp_atom.atom_id line: 7153 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_comp_atom.atom_id line: 7154 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_comp_chir.id line: 7670 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_comp_plane.id line: 7974 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_comp_tor.id line: 8217 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link.id line: 8411 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link.id line: 8417 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link_angle.atom_id_1 line: 8559 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link_angle.atom_id_2 line: 8579 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link_angle.atom_id_3 line: 8598 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link_bond.atom_id_1 line: 8781 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link_bond.atom_id_2 line: 8797 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__chem_link_chir.id line: 8959 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__entry.id line: 16507 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__entry.id line: 16508 Attempt to redefine category for item ciftbx warning: cif_mm.dic save__entry.id line: 16509 Attempt to redefine category for item Read data from CIF test.cif ciftbx warning: test.cif data_mumbo_jumbo line: 12 Data name _dummy_test not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 12 No category defined for _dummy_test ciftbx warning: test.cif data_mumbo_jumbo line: 40 Heterogeneous categories in loop atom_type vs cell_measurement_refln ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat1 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat1 ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat2 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat2 ciftbx warning: test.cif data_mumbo_jumbo line: 5 Category key _atom_sites.entry_id not given for audit ciftbx warning: test.cif data_mumbo_jumbo line: 15 Category key _chemical.entry_id not given for chemical ciftbx warning: test.cif data_mumbo_jumbo line: 16 Category key _chemical_formula.entry_id not given for chemical_formula ciftbx warning: test.cif data_mumbo_jumbo line: 22 Category key _atom_sites_alt.id not given for cell ciftbx warning: test.cif data_mumbo_jumbo line: 34 Category key _symmetry.entry_id not given for symmetry ciftbx warning: test.cif data_mumbo_jumbo line: 45 Category key _atom_sites_alt_ens.id not given for cell_measurement_refln ciftbx warning: test.cif data_mumbo_jumbo line: 45 Category key _atom_sites_footnote.id not given for cell_measurement_refln ciftbx warning: test.cif data_mumbo_jumbo line: 61 Category key _cell_measurement.entry_id not given for atom_site ciftbx warning: test.cif data_mumbo_jumbo line: 61 Category key _chem_comp_tor.id not given for atom_site null null (none) 1 0 null null (none) 1 0 null null (none) 1 0 null null (none) 1 0 null null (none) 1 0 null null (none) 1 0 _dummy_test char (none) 17 0 will it work here _audit_creation_date char yyyy-mm-dd audit 8 0 alias of: _audit.creation_date 91-03-20 _audit_creation_method char text audit 34 0 alias of: _audit.creation_method from_xtal_archive_file_using_CIFIO _audit_update_record text text audit 56 0 alias of: _audit.update_record 91-04-09 text and data added by Tony Willis. 91-04-15 rec'd by co-editor with diagram as manuscript HL7. 91-04-17 adjustments based on first referees report. 91-04-18 adjustments based on second referee's report. _chemical_name_systematic char text chemical 65 0 alias of: _chemical.name_systematic trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one _chemical_formula_moiety char text chemical_formula 12 0 alias of: _chemical_formula.moiety C18 H25 N O3 _chemical_formula_sum char text chemical_formula 12 0 alias of: _chemical_formula.sum C18 H25 N O3 _chemical_formula_weight numb float chemical_formula 6 0 alias of: _chemical_formula.weight 303.4000 .0000 _chemical_melting_point null float chemical 1 0 alias of: _chemical.melting_point _cell_length_a null float cell 1 0 alias of: _cell.length_a _cell_length_b numb float cell 9 0 alias of: _cell.length_b 14.9560 .0010 _cell_length_c numb float cell 9 0 alias of: _cell.length_c 19.7370 .0030 _cell_angle_alpha numb float cell 2 0 alias of: _cell.angle_alpha 90.0000 .0030 _cell_angle_beta numb float cell 2 0 alias of: _cell.angle_beta 90.0000 .0030 _cell_angle_gamma numb float cell 2 0 alias of: _cell.angle_gamma 90.0000 .0030 _cell_volume numb float cell 9 0 alias of: _cell.volume 1759.0000 .3000 _cell_formula_units_Z numb int cell 1 0 alias of: _cell.formula_units_Z 4.0000 .3000 _cell_measurement_temperature numb float cell_measurement 3 0 alias of: _cell_measurement.temp 293.0000 .3000 _cell_measurement_reflns_used numb int cell_measurement 2 0 alias of: _cell_measurement.reflns_used 25.0000 .3000 _cell_measurement_theta_min numb float cell_measurement 2 0 alias of: _cell_measurement.theta_min 25.0000 .3000 _cell_measurement_theta_max numb float cell_measurement 2 0 alias of: _cell_measurement.theta_max 31.0000 .3000 null null (none) 1 0 _blat2 char (none) 1 4 2 _blat1 char (none) 1 4 1 _blat2 char (none) 1 4 4 _blat1 char (none) 1 4 3 _blat2 char (none) 1 4 6 _blat1 char (none) 1 4 5 _blat2 char (none) 1 4 b _blat1 char (none) 1 4 a _blat2 char (none) 1 4 d _blat1 char (none) 1 4 c null null (none) 1 4 _symmetry_cell_setting char ucode symmetry 12 0 alias of: _symmetry.cell_setting orthorhombic _symmetry_space_group_name_H-M char line symmetry 10 0 alias of: _symmetry.space_group_name_H-M P 21 21 21 _symmetry_space_group_name_Hall char line symmetry 9 0 alias of: _symmetry.space_group_name_Hall P_2ac_2ab null null (none) 1 0 _atom_type_symbol char code cell_measurement_ref 1 1 alias of: _atom_type.symbol S _atom_type_oxidation_number numb int atom_type 1 1 alias of: _atom_type.oxidation_number .0000 .3000 _atom_type_number_in_cell numb int atom_type 1 1 alias of: _atom_type.number_in_cell 6.0000 .3000 _atom_type_scat_dispersion_real numb float atom_type 4 1 alias of: _atom_type.scat_dispersion_real .3190 .3000 _atom_type_scat_dispersion_imag numb float atom_type 4 1 alias of: _atom_type.scat_dispersion_imag .5570 .3000 _atom_type_scat_source char text atom_type 32 1 alias of: _atom_type.scat_source Int_Tab_Vol_III_p202_Tab._3.3.1a _atom_type_symbol char code cell_measurement_ref 1 1 alias of: _atom_type.symbol O _atom_type_oxidation_number numb int atom_type 1 1 alias of: _atom_type.oxidation_number .0000 .3000 _atom_type_number_in_cell numb int atom_type 1 1 alias of: _atom_type.number_in_cell 6.0000 .3000 _atom_type_number_in_cell numb int atom_type 2 1 alias of: _atom_type.number_in_cell 20.0000 .3000 _atom_type_oxidation_number numb int atom_type 1 1 alias of: _atom_type.oxidation_number .0000 .3000 _atom_type_scat_dispersion_real numb float atom_type 4 1 alias of: _atom_type.scat_dispersion_real .0170 .3000 null null (none) 1 1 null null (none) 1 1 _atom_site_label char code atom_site 1 2 alias of: _atom_site.id s _atom_site_fract_x numb float atom_site 6 2 alias of: _atom_site.fract_x .2020 .3000 _atom_site_fract_y numb float atom_site 6 2 alias of: _atom_site.fract_y .7980 .3000 _atom_site_fract_z numb float atom_site 6 2 alias of: _atom_site.fract_z .9167 .3000 _atom_site_U_iso_or_equiv numb float atom_site 7 2 alias of: _atom_site.U_iso_or_equiv .0300 .0030 _atom_site_thermal_displace_type char ucode atom_site 3 2 alias of: _atom_site.thermal_displace_type Uij _atom_site_calc_flag null ucode atom_site 1 2 alias of: _atom_site.calc_flag _atom_site_calc_attached_atom null code atom_site 1 2 alias of: _atom_site.calc_attached_atom _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol s _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol o _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol c _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol s _rubish_here null null (none) 1 2 _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol o _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol c _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol s _symmetry_space_group_name_Hall char line symmetry 9 0 alias of: _symmetry.space_group_name_Hall P_2ac_2ab _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol s _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol o _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol c _atom_site_type_symbol char code atom_site 1 2 alias of: _atom_site.type_symbol s null null (none) 1 2 _atom_site_aniso_label char code atom_site_anisotrop 1 3 alias of: _atom_site_anisotrop.id s _atom_site_aniso_U_11 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][1] .0350 .0040 _atom_site_aniso_U_22 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[2][2] .0250 .0030 _atom_site_aniso_U_33 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[3][3] .0250 .0030 _atom_site_aniso_U_12 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][2] .0130 .0010 _atom_site_aniso_U_13 numb float atom_site_anisotrop 6 3 alias of: _atom_site_anisotrop.U[1][3] .0000 .0010 _atom_site_aniso_U_23 numb float atom_site_anisotrop 6 3 alias of: _atom_site_anisotrop.U[2][3] .0000 .0010 _atom_site_aniso_type_symbol char code atom_site_anisotrop 1 3 alias of: _atom_site_anisotrop.type_symbol s _atom_site_aniso_U_12 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][2] .0130 .0010 _atom_site_aniso_U_12 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][2] .0130 .0010 _atom_site_aniso_U_12 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][2] .0130 .0010 null null (none) 1 3 null null (none) 1 3 null null (none) 1 3 null null (none) 1 3 null null (none) 1 3 ciftbx warning: mtest.new data_mumbo_jumbo line: 74 Output CIF line longer than line_ ciftbx warning: mtest.new data_mumbo_jumbo line: 74 Output CIF line longer than line_