LMucko/crystallography-open-database huggingface dataset:
Lithium-ion conductivity and crystal structure of garnet-type solid electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x = 0.4
Kataoka, K.; Akimoto, J.; Journal of the Ceramic Society of Japan 127 (2019) 521–526; doi:10.2109/jcersj2.19022

data_1552155
_publ_section_title
;
 Lithium-ion conductivity and crystal structure of garnet-type solid
 electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x =
 0.4
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              521
_journal_page_last               526
_journal_paper_doi               10.2109/jcersj2.19022
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'La3 Li6.6 O12 Ta0.4 Zr1.6'
_chemical_name_common            Li6.6La3Zr1.6Ta0.4O12
_chemical_name_mineral           'garnet like'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9375(4)
_cell_length_b                   12.9375(4)
_cell_length_c                   12.9375(4)
_cell_volume                     2165.46(12)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li6.6La3Zr1.6Ta0.4O12.cif
_cod_data_source_block           Li6.6La3Zr1.6Ta0.4O12
_cod_original_formula_sum        'Li6.6 La3 Zr1.6 Ta0.4 O12'
_cod_database_code               1552155
Lithium-ion conductivity and crystal structure of garnet-type solid electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x = 0.6
Kataoka, K.; Akimoto, J.; Journal of the Ceramic Society of Japan 127 (2019) 521–526; doi:10.2109/jcersj2.19022

data_1552156
_publ_section_title
;
 Lithium-ion conductivity and crystal structure of garnet-type solid
 electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x =
 0.6
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              521
_journal_page_last               526
_journal_paper_doi               10.2109/jcersj2.19022
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'La3 Li6.4 O12 Ta0.6 Zr1.4'
_chemical_name_common            Li6.4La3Zr1.4Ta0.6O12
_chemical_name_mineral           'garnet like'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9101(3)
_cell_length_b                   12.9101(3)
_cell_length_c                   12.9101(3)
_cell_volume                     2151.74(9)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li6.4La3Zr1.4Ta0.6O12.cif
_cod_data_source_block           Li6.4La3Zr1.4Ta0.6O12
_cod_original_formula_sum        'Li6.4 La3 Zr1.4 Ta0.6 O12'
_cod_database_code               1552156
Total synthesis of wikstrol A and wikstrol B.
Lu, Kui; Li, Ming; Huang, Yuna; Sun, Yuanyuan; Gong, Zhi; Wei, Qijun; Zhao, Xia; Zhang, Yongmin; Yu, Peng; Organic & biomolecular chemistry 17 (2019) 8206–8213; doi:10.1039/c9ob01219b

data_7157032
_publ_section_title
;
 Total synthesis of wikstrol A and wikstrol B.
;
_journal_issue                   35
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8206
_journal_page_last               8213
_journal_paper_doi               10.1039/c9ob01219b
_journal_volume                  17
_journal_year                    2019
_chemical_formula_sum            'C47 H45 N O13'
_chemical_formula_weight         831.840
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2018-03-19
_audit_creation_method           Olex2
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.2462(14)
_cell_length_b                   16.3107(19)
_cell_length_c                   25.345(3)
_cell_volume                     4649.1(10)
_refine_ls_R_factor_all          0.105
_cod_data_source_file            c9ob01219b2.cif
_cod_data_source_block           shelx_sq
_cod_depositor_comments          'Adding full bibliography for 7157032.cif.'
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               7157032
Unexpected Solvent Effect on the Binding of Positively-Charged Macrocycles to Neutral Aromatic Hydrocarbons
Wang, Yu-Mei; Yao, Huan; Quan, Mao; Chai, Hongxin; Yang, Liu-Pan; Pan, Ying-Ming; Jiang, Wei; Chemical Communications  (2019) –; doi:10.1039/C9CC06154A

data_7124005
_publ_section_title
;
 Unexpected Solvent Effect on the Binding of Positively-Charged
 Macrocycles to Neutral Aromatic Hydrocarbons
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06154A
_journal_year                    2019
_chemical_formula_sum            'C136 H98 B2 F48 N4 O8'
_chemical_formula_weight         2849.800
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2018-10-31
_audit_creation_method           Olex2
_audit_update_record
;
2019-08-06 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                75.305(1)
_cell_angle_beta                 85.445(1)
_cell_angle_gamma                68.590(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9780(5)
_cell_length_b                   15.6198(6)
_cell_length_c                   16.4650(6)
_cell_volume                     3237.0(2)
_refine_ls_R_factor_all          0.041
_cod_data_source_file            c9cc06154a2.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7124005
Ken-ichi Fujita; To be published  () –; doi:

data_3000257
_journal_name_full               'To be published'
_chemical_formula_sum            'C30 H51 F3 Ir2 O4 P2 S'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.8175(8)
_cell_angle_gamma                90.0000
_cell_length_a                   9.8123(3)
_cell_length_b                   18.7073(6)
_cell_length_c                   19.0731(5)
_cell_measurement_temperature    173.1
_cell_volume                     3499.33(18)
_diffrn_ambient_temperature      173.1
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.0860
_cod_database_code               3000257
_cod_hold_until_date             2020-01-16
Ken-ichi Fujita; To be published  () –; doi:

data_3000258
_journal_name_full               'To be published'
_chemical_formula_sum            'C30 H51 F3 Ir2 O4 P2 S'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.3955(8)
_cell_angle_gamma                90.0000
_cell_length_a                   17.2066(5)
_cell_length_b                   13.4578(3)
_cell_length_c                   17.4402(4)
_cell_measurement_temperature    173.1
_cell_volume                     3552.62(16)
_diffrn_ambient_temperature      173.1
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0629
_cod_database_code               3000258
_cod_hold_until_date             2020-01-16
Ken-ichi Fujita; To be published  () –; doi:

data_3000259
_journal_name_full               'To be published'
_chemical_formula_sum            'C28 H47 F3 Ir2 O3 P2 S'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.8964(7)
_cell_angle_gamma                90.0000
_cell_length_a                   10.63646(19)
_cell_length_b                   19.4945(4)
_cell_length_c                   15.9469(3)
_cell_measurement_temperature    173.1
_cell_volume                     3223.22(11)
_diffrn_ambient_temperature      173.1
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0453
_cod_database_code               3000259
_cod_hold_until_date             2020-01-16
A red-emitting Sr3La(1−x)Eux(AlO)3(BO3)4 phosphor with high thermal stability and color purity for near-UV-excited wLEDs
Yue, Cheng; Zhu, Dachuan; Yan, Qun; Pu, Yong; RSC Advances 9 (2019) 26364–; doi:10.1039/C9RA05017E

data_7233419
_publ_section_title
;
 A red-emitting Sr3La(1&#x2212;x)Eux(AlO)3(BO3)4 phosphor with high
 thermal stability and color purity for near-UV-excited wLEDs
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              26364
_journal_paper_doi               10.1039/C9RA05017E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'Al3 B4 Ca3 O15 Y'
_chemical_name_systematic        'Y Ca3 (Al O)3 (B O3)4'
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.38775
_cell_length_b                   10.38775
_cell_length_c                   5.69198
_cell_volume                     531.909
_cod_data_source_file            c9ra05017e1.cif
_cod_data_source_block           1529047
_cod_original_cell_volume        531.9085
_cod_original_formula_sum        'Al3 B4 Ca3 O15 Y1'
_cod_database_code               7233419
Cadmium benzylphosphonates ‒ the close relationship between structure and properties
Akhmetova, Irina; Beyer, Sebastian; Schutjajew, Konstantin; Tichter, Tim; Wilke, Manuel; Prinz, Carsten; Martins, Inês C. B.; Al-Sabbagh, Dominik; Roth, Christina; Emmerling, Franziska; CrystEngComm 21 (2019) 5958–; doi:10.1039/C9CE00776H

data_7233526
_publ_section_title
;
 Cadmium benzylphosphonates -- the close relationship between structure
 and properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5958
_journal_paper_doi               10.1039/C9CE00776H
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C7 H8 Cd F O4 P'
_chemical_formula_sum            'C7 H8 Cd F O4 P'
_chemical_formula_weight         318.51
_chemical_name_systematic        'Cadmium 3-fluorobenzylphosphonate'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2019-07-20 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.9411(4)
_cell_length_b                   5.05534(7)
_cell_length_c                   5.95640(8)
_cell_measurement_temperature    293
_cell_volume                     931.69(2)
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'PSI Materials Beamline'
_diffrn_measurement_method       transmission
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7085
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_description       block
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        1.008
_pd_proc_ls_prof_R_factor        0.0347
_pd_proc_ls_prof_wR_expected     0.0200
_pd_proc_ls_prof_wR_factor       0.0541
_refine_ls_goodness_of_fit_all   2.70733
_refine_ls_R_I_factor            0.0142
_cod_data_source_file            c9ce00776h2.cif
_cod_data_source_block           Cd3FBnP
_cod_depositor_comments
'Adding full bibliography for 7233526--7233529.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7233526
Cadmium benzylphosphonates ‒ the close relationship between structure and properties
Akhmetova, Irina; Beyer, Sebastian; Schutjajew, Konstantin; Tichter, Tim; Wilke, Manuel; Prinz, Carsten; Martins, Inês C. B.; Al-Sabbagh, Dominik; Roth, Christina; Emmerling, Franziska; CrystEngComm 21 (2019) 5958–; doi:10.1039/C9CE00776H

data_7233527
_publ_section_title
;
 Cadmium benzylphosphonates -- the close relationship between structure
 and properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5958
_journal_paper_doi               10.1039/C9CE00776H
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C7 H4 Cd F5 O4 P'
_chemical_formula_sum            'C7 H4 Cd F5 O4 P'
_chemical_formula_weight         390.48
_chemical_name_systematic
'Cadmium 2,3,4,5,6-pentafluorobenzylphosphonate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2019-07-20 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.00417(9)
_cell_length_b                   32.3664(5)
_cell_length_c                   5.10565(8)
_cell_measurement_temperature    293
_cell_volume                     990.67(3)
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'PSI Materials Beamline'
_diffrn_measurement_method       transmission
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7085
_exptl_absorpt_coefficient_mu    2.447
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        1.0008
_pd_proc_ls_prof_R_factor        0.0262
_pd_proc_ls_prof_wR_expected     0.0230
_pd_proc_ls_prof_wR_factor       0.0361
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.57337
_refine_ls_R_I_factor            0.0091
_cod_data_source_file            c9ce00776h2.cif
_cod_data_source_block           CdF5BnP
_cod_depositor_comments
'Adding full bibliography for 7233526--7233529.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7233527
Cadmium benzylphosphonates ‒ the close relationship between structure and properties
Akhmetova, Irina; Beyer, Sebastian; Schutjajew, Konstantin; Tichter, Tim; Wilke, Manuel; Prinz, Carsten; Martins, Inês C. B.; Al-Sabbagh, Dominik; Roth, Christina; Emmerling, Franziska; CrystEngComm 21 (2019) 5958–; doi:10.1039/C9CE00776H

data_7233528
_publ_section_title
;
 Cadmium benzylphosphonates -- the close relationship between structure
 and properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5958
_journal_paper_doi               10.1039/C9CE00776H
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C7 H8 Cd F O4 P'
_chemical_formula_sum            'C7 H8 Cd F O4 P'
_chemical_formula_weight         318.51
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2019-07-20 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.6727(5)
_cell_length_b                   5.93558(9)
_cell_length_c                   5.05410(8)
_cell_measurement_temperature    293
_cell_volume                     920.15(3)
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'PSI Materials Beamline'
_diffrn_measurement_method       transmission
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7085
_exptl_crystal_density_diffrn    2.299
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        1
_pd_meas_number_of_points        16390
_pd_proc_2theta_range_inc        0.0036
_pd_proc_2theta_range_max        59.99760
_pd_proc_2theta_range_min        1.00080
_pd_proc_ls_prof_R_factor        0.0488
_pd_proc_ls_prof_wR_expected     0.0202
_pd_proc_ls_prof_wR_factor       0.0694
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   3.42785
_refine_ls_R_I_factor            0.0198
_refine_ls_shift/su_max          0
_cod_data_source_file            c9ce00776h2.cif
_cod_data_source_block           Cd4FBnP
_cod_depositor_comments
'Adding full bibliography for 7233526--7233529.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7233528
Cadmium benzylphosphonates ‒ the close relationship between structure and properties
Akhmetova, Irina; Beyer, Sebastian; Schutjajew, Konstantin; Tichter, Tim; Wilke, Manuel; Prinz, Carsten; Martins, Inês C. B.; Al-Sabbagh, Dominik; Roth, Christina; Emmerling, Franziska; CrystEngComm 21 (2019) 5958–; doi:10.1039/C9CE00776H

data_7233529
_publ_section_title
;
 Cadmium benzylphosphonates -- the close relationship between structure
 and properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5958
_journal_paper_doi               10.1039/C9CE00776H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'Cd1 C7 H9 O4 P1'
_chemical_formula_sum            'C7 H9 Cd O4 P'
_chemical_formula_weight         300.5
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_update_record
;
2019-07-20 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.388656
_cell_length_b                   5.045593
_cell_length_c                   5.93953
_cell_measurement_temperature    293
_cell_volume                     910.701
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    2.177
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        60.00152
_pd_meas_2theta_range_min        4.78710
_pd_meas_number_of_points        10958
_pd_proc_ls_prof_R_factor        0.0561
_pd_proc_ls_prof_wR_expected     0.0106
_pd_proc_ls_prof_wR_factor       0.0855
_refine_ls_goodness_of_fit_all   8.08334
_refine_ls_R_I_factor            0.0339
_cod_data_source_file            c9ce00776h2.cif
_cod_data_source_block           CdBnP
_cod_depositor_comments
'Adding full bibliography for 7233526--7233529.cif.'
_cod_original_cell_volume        910.700948
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'Cd1 C7 H9 O4 P1'
_cod_database_code               7233529
Schiff base derivatives containing heterocycles with aggregation-induced emission and recognition ability
Gang Liu; Mingdi Yang; Lianke Wang; Jun Zheng; Hongping Zhou; Jieying Wu; Yupeng Tian; Journal of Materials Chemistry C 2 (2014) 2684–2691; doi:10.1039/C3TC32591A

data_7233668
_publ_section_title
;
 Schiff base derivatives containing heterocycles with aggregation-induced
 emission and recognition ability
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2684
_journal_page_last               2691
_journal_paper_doi               10.1039/C3TC32591A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C31 H25 N5 O1.5'
_chemical_formula_weight         491.560
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2013-03-25
_audit_creation_method           SHELXL-97
_audit_update_record             2013-03-25
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.858(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   16.824(5)
_cell_length_b                   27.111(5)
_cell_length_c                   11.546(5)
_cell_volume                     5264(3)
_refine_ls_R_factor_all          0.142
_cod_data_source_file            J-Mater-Chem-C-2014-2-2684-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H50 N10 O3'
_cod_original_formula_weight         983.120
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5263.5(30)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7233668