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 0.0000 14.9560 19.7370 0.0000 0.0010 0.0030 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 0.2020 0.7980 0.9167 0.0300 0.0000 0.0000 0.0000 0.0030 _atom_site.id _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv o 0.4980 0.4980 0.6667 0.0252 0.0000 0.0000 0.0000 0.0000 _atom_site.id _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv c1 0.4880 0.0960 0.0380 0.0317 0.0000 0.0000 0.0000 0.0000 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 0.2020 0.7980 0.9167 0.0350 0.0250 0.0250 0.0130 0.0000 0.0000 o 0.4980 0.4980 0.6667 c1 0.4880 0.0960 0.0380 ciftbx warning: cif_core.dic data_ line: 6422 Input line length exceeds line_ Read data from CIF test.cif 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_ 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 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 0.0000 _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 0.0010 _cell_length_c numb float cell 9 0 alias of: _cell.length_c 19.7370 0.0030 _cell_angle_alpha numb float cell 2 0 alias of: _cell.angle_alpha 90.0000 0.0000 _cell_angle_beta numb float cell 2 0 alias of: _cell.angle_beta 90.0000 0.0000 _cell_angle_gamma numb float cell 2 0 alias of: _cell.angle_gamma 90.0000 0.0000 _cell_volume numb float cell 9 0 alias of: _cell.volume 1759.0000 0.3000 _cell_formula_units_Z numb int cell 1 0 alias of: _cell.formula_units_Z 4.0000 0.0000 _cell_measurement_temperature numb float cell_measurement 3 0 alias of: _cell_measurement.temp 293.0000 0.0000 _cell_measurement_reflns_used numb int cell_measurement 2 0 alias of: _cell_measurement.reflns_used 25.0000 0.0000 _cell_measurement_theta_min numb float cell_measurement 2 0 alias of: _cell_measurement.theta_min 25.0000 0.0000 _cell_measurement_theta_max numb float cell_measurement 2 0 alias of: _cell_measurement.theta_max 31.0000 0.0000 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 atom_type 1 1 alias of: _atom_type.symbol S _atom_type_oxidation_number numb int atom_type 1 1 alias of: _atom_type.oxidation_number 0.0000 0.0000 _atom_type_number_in_cell numb int atom_type 1 1 alias of: _atom_type.number_in_cell 6.0000 0.0000 _atom_type_scat_dispersion_real numb float atom_type 7 1 alias of: _atom_type.scat_dispersion_real 0.3190 0.0000 _atom_type_scat_dispersion_imag numb float atom_type 4 1 alias of: _atom_type.scat_dispersion_imag 0.5570 0.0000 _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 atom_type 1 1 alias of: _atom_type.symbol O _atom_type_oxidation_number numb int atom_type 1 1 alias of: _atom_type.oxidation_number 0.0000 0.0000 _atom_type_number_in_cell numb int atom_type 1 1 alias of: _atom_type.number_in_cell 6.0000 0.0000 _atom_type_number_in_cell numb int atom_type 2 1 alias of: _atom_type.number_in_cell 20.0000 0.0000 _atom_type_oxidation_number numb int atom_type 1 1 alias of: _atom_type.oxidation_number 0.0000 0.0000 _atom_type_scat_dispersion_real numb float atom_type 4 1 alias of: _atom_type.scat_dispersion_real 0.0170 0.0000 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 0.2020 0.0000 _atom_site_fract_y numb float atom_site 6 2 alias of: _atom_site.fract_y 0.7980 0.0000 _atom_site_fract_z numb float atom_site 6 2 alias of: _atom_site.fract_z 0.9167 0.0000 _atom_site_U_iso_or_equiv numb float atom_site 7 2 alias of: _atom_site.U_iso_or_equiv 0.0300 0.0030 _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] 0.0350 0.0040 _atom_site_aniso_U_22 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[2][2] 0.0250 0.0030 _atom_site_aniso_U_33 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[3][3] 0.0250 0.0030 _atom_site_aniso_U_12 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][2] 0.0130 0.0010 _atom_site_aniso_U_13 numb float atom_site_anisotrop 6 3 alias of: _atom_site_anisotrop.U[1][3] 0.0000 0.0000 _atom_site_aniso_U_23 numb float atom_site_anisotrop 6 3 alias of: _atom_site_anisotrop.U[2][3] 0.0000 0.0000 _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] 0.0130 0.0010 _atom_site_aniso_U_12 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][2] 0.0130 0.0010 _atom_site_aniso_U_12 numb float atom_site_anisotrop 7 3 alias of: _atom_site_anisotrop.U[1][2] 0.0130 0.0010 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_ ciftbx warning: mtest.xew data_mumbo_jumbo line: 74 Output CIF line longer than line_