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 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 s 0.2020 0.7980 0.9167 0.0300 0.0000 0.0000 0.0000 0.0030 o 0.4980 0.4980 0.6667 0.0252 0.0000 0.0000 0.0000 0.0030 c1 0.4880 0.0960 0.0380 0.0317 0.0000 0.0000 0.0000 0.0030 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 Access items in data block mumbo_jumbo 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 null 1 3 null 1 3 null 1 3 null 1 3 null 1 3 null 1 3 _dummy_test char 17 0 will it work here _audit_creation_date char 8 0 91-03-20 _audit_creation_method char 34 0 from_xtal_archive_file_using_CIFIO _audit_update_record text 56 0 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 65 0 trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one _chemical_formula_moiety char 12 0 C18 H25 N O3 _chemical_formula_sum char 12 0 C18 H25 N O3 _chemical_formula_weight numb 6 0 303.4000 0.0000 _chemical_melting_point null 1 0 _cell_length_a null 1 0 _cell_length_b numb 9 0 14.9560 0.0010 _cell_length_c numb 9 0 19.7370 0.0030 _cell_angle_alpha numb 2 0 90.0000 0.0000 _cell_angle_beta numb 2 0 90.0000 0.0000 _cell_angle_gamma numb 2 0 90.0000 0.0000 _cell_volume numb 9 0 1759.0000 0.3000 _cell_formula_units_Z numb 1 0 4.0000 0.0000 _cell_measurement_temperature numb 3 0 293.0000 0.0000 _cell_measurement_reflns_used numb 2 0 25.0000 0.0000 _cell_measurement_theta_min numb 2 0 25.0000 0.0000 _cell_measurement_theta_max numb 2 0 31.0000 0.0000 null 1 0 _blat2 char 1 4 2 _blat1 char 1 4 1 _blat2 char 1 4 4 _blat1 char 1 4 3 _blat2 char 1 4 6 _blat1 char 1 4 5 _blat2 char 1 4 b _blat1 char 1 4 a _blat2 char 1 4 d _blat1 char 1 4 c null 1 4 _symmetry_cell_setting char 12 0 orthorhombic _symmetry_space_group_name_H-M char 10 0 P 21 21 21 _symmetry_space_group_name_Hall char 9 0 P_2ac_2ab null 1 0 _atom_type_symbol char 1 1 S _atom_type_oxidation_number numb 1 1 0.0000 0.0000 _atom_type_number_in_cell numb 1 1 6.0000 0.0000 _atom_type_scat_dispersion_real numb 7 1 0.3190 0.0000 _atom_type_scat_dispersion_imag numb 4 1 0.5570 0.0000 _atom_type_scat_source char 32 1 Int_Tab_Vol_III_p202_Tab._3.3.1a _atom_type_symbol char 1 1 O _atom_type_oxidation_number numb 1 1 0.0000 0.0000 _atom_type_number_in_cell numb 1 1 6.0000 0.0000 _atom_type_number_in_cell numb 2 1 20.0000 0.0000 _atom_type_oxidation_number numb 1 1 0.0000 0.0000 _atom_type_scat_dispersion_real numb 4 1 0.0170 0.0000 null 1 1 null 1 1 _atom_site_label char 1 2 s _atom_site_fract_x numb 6 2 0.2020 0.0000 _atom_site_fract_y numb 6 2 0.7980 0.0000 _atom_site_fract_z numb 6 2 0.9167 0.0000 _atom_site_U_iso_or_equiv numb 7 2 0.0300 0.0030 ciftbx warning: test.cif data_mumbo_jumbo line: 61 Dictionary type char for _atom_site_thermal_displace_type range not matched by Uij _atom_site_thermal_displace_type char 3 2 Uij _atom_site_calc_flag null 1 2 _atom_site_calc_attached_atom null 1 2 _atom_site_type_symbol char 1 2 s _atom_site_type_symbol char 1 2 o _atom_site_type_symbol char 1 2 c _atom_site_type_symbol char 1 2 s _rubish_here null 1 2 _atom_site_type_symbol char 1 2 o _atom_site_type_symbol char 1 2 c _atom_site_type_symbol char 1 2 s _symmetry_space_group_name_Hall char 9 0 P_2ac_2ab _atom_site_type_symbol char 1 2 s _atom_site_type_symbol char 1 2 o _atom_site_type_symbol char 1 2 c _atom_site_type_symbol char 1 2 s null 1 2 _atom_site_aniso_label char 1 3 s _atom_site_aniso_U_11 numb 7 3 0.0350 0.0040 _atom_site_aniso_U_22 numb 7 3 0.0250 0.0030 _atom_site_aniso_U_33 numb 7 3 0.0250 0.0030 _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 _atom_site_aniso_U_13 numb 6 3 0.0000 0.0000 _atom_site_aniso_U_23 numb 6 3 0.0000 0.0000 _atom_site_aniso_type_symbol char 1 3 s _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 null 1 3 null 1 3 null 1 3 null 1 3 null 1 3