LMucko/crystallography-open-database huggingface dataset:
Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)
Wagner, Frank R.; Zheng, Qiang; Gumeniuk, Roman; Bende, David; Prots, Yurii; Bobnar, Matej; Hu, Dong-Li; Burkhardt, Ulrich; Grin, Yuri; Leithe-Jasper, Andreas; Dalton Trans.  (2017) –; doi:10.1039/C7DT02501G

data_7044340
_publ_section_title
;
 Hierarchical and chemical space partitioning in new intermetallic borides
 MNi21B20 (M = In, Sn)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02501G
_journal_year                    2017
_chemical_formula_sum            'B20 Ni21 Sn'
_chemical_formula_weight         1567.8
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.1834(1)
_cell_length_b                   7.1834(1)
_cell_length_c                   7.1834(1)
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      1
_cell_volume                     370.672(9)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_theta_max         20.2
_diffrn_reflns_theta_min         1
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    7.023
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.088
_pd_proc_ls_prof_wR_factor       0.117
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.053
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c7dt02501g2.cif
_cod_data_source_block           SnNi21B20_CCDC2
_cod_original_cell_volume        370.67(2)
_cod_original_formula_sum        'B20 Ni21 Sn1'
_cod_database_code               7044340
Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)
Wagner, Frank R.; Zheng, Qiang; Gumeniuk, Roman; Bende, David; Prots, Yurii; Bobnar, Matej; Hu, Dong-Li; Burkhardt, Ulrich; Grin, Yuri; Leithe-Jasper, Andreas; Dalton Trans.  (2017) –; doi:10.1039/C7DT02501G

data_7044341
_publ_section_title
;
 Hierarchical and chemical space partitioning in new intermetallic borides
 MNi21B20 (M = In, Sn)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02501G
_journal_year                    2017
_chemical_formula_sum            'B20 In Ni21'
_chemical_formula_weight         1563.92
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.1730(1)
_cell_length_b                   7.1730(1)
_cell_length_c                   7.1730(1)
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      1
_cell_volume                     369.065(9)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_theta_max         20.2
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    7.036
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.099
_pd_proc_ls_prof_wR_factor       0.112
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.062
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c7dt02501g2.cif
_cod_data_source_block           InNi21B20_CCDC1
_cod_original_cell_volume        369.06(2)
_cod_database_code               7044341
Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids
Dmytro V. Dudenko; P. Andrew Williams; Colan E. Hughes; Oleg N. Antzutkin; Sitaram P. Velaga; Steven P. Brown; Kenneth D. M. Harris; The Journal of Physical Chemistry. C, Nanomaterials and Interfaces 13 (2013) 12258–12265; doi:10.1021/jp4041106

data_4002851
_publ_section_title
;
 Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR
 Spectroscopy in Structure Determination of Organic Molecular Solids
;
_journal_name_full
'The Journal of Physical Chemistry. C, Nanomaterials and Interfaces'
_journal_page_first              12258
_journal_page_last               12265
_journal_paper_doi               10.1021/jp4041106
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C25 H22 Cl N3 O5'
_chemical_formula_weight         479.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.3103(20)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   27.3847(10)
_cell_length_b                   5.01906(16)
_cell_length_c                   17.1935(6)
_cell_volume                     2343.96(14)
_computing_structure_refinement  GSAS
_pd_phase_name
'from C:/Documents and Settings/dmytro/My Documents/data/IND-NIC-D/'
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_restraints     188
_refine_ls_shift/su_max          1.20
_refine_ls_shift/su_mean         0.05
_cod_data_source_file            jp4041106_si_002.cif
_cod_data_source_block           IND-NIC-D_publ
_cod_original_cell_volume        2343.96(21)
_cod_database_code               4002851
Bridgmanite - the most abundant mineral in Earth discovered in the Tenham L6 Chondrite
Oliver Tschauner; Chi Ma; John R. Beckett; Clemens Prescher; Vitali B. Prakapenka; George R. Rossman; Science 346 (2014) 1100–1102; doi:10.1126/science.1259369

data_1547472
_publ_section_title
;
 Bridgmanite - the most abundant mineral in Earth discovered in the Tenham
 L6 Chondrite
;
_journal_name_full               Science
_journal_page_first              1100
_journal_page_last               1102
_journal_paper_doi               10.1126/science.1259369
_journal_volume                  346
_journal_year                    2014
_chemical_compound_source        'Tenham L6 Chondrite;'
_chemical_formula_sum            'Ca0.08 Fe1.6 Mg2.8 Mn0.04 Na0.12 O12 Si3.6'
_chemical_formula_weight         458.672
_chemical_name_mineral           Bridgmanite
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.05000
_cell_length_b                   6.92000
_cell_length_c                   4.82000
_cell_volume                     168.440
_database_code_amcsd             0020220
_exptl_absorpt_coefficient_mu    4.625
_exptl_crystal_density_diffrn    4.522
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             226
_cod_data_source_file
1259369_SupportingFile_SupplementaryMaterials_seq2_v1.cif
_cod_data_source_block           bridgmanite
_cod_original_formula_sum        'Si3.6 Fe1.6 Mg2.8 Na0.12 Ca0.08 Mn0.04 O12'
_cod_database_code               1547472
A Zn(II) Complex with Large Channels based on 3'-Nitro-Biphenyl-3,5,4'-Tricarboxylic Acid: Synthesis, Crystal Structure, Fluorescent Sensing of ATP, ADP, GTP, and UTP in Aqueous Solution and Drug Delivery
zhang, dechun; li, xia; CrystEngComm  (2017) –; doi:10.1039/C7CE01618B

data_7229314
_publ_section_title
;
 A Zn(II) Complex with Large Channels based on
 3'-Nitro-Biphenyl-3,5,4'-Tricarboxylic Acid: Synthesis, Crystal
 Structure, Fluorescent Sensing of ATP, ADP, GTP, and UTP in Aqueous
 Solution and Drug Delivery
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01618B
_journal_year                    2017
_chemical_formula_sum            'C60 H38 N4 O40 Zn7'
_chemical_formula_weight         1912.530
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-03-09
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                110.010(1)
_cell_angle_beta                 90.392(1)
_cell_angle_gamma                111.560(1)
_cell_formula_units_Z            1
_cell_length_a                   11.7743(5)
_cell_length_b                   13.6012(6)
_cell_length_c                   17.7276(7)
_cell_volume                     2452.24(18)
_refine_ls_R_factor_all          0.098
_cod_data_source_file            c7ce01618b2.cif
_cod_data_source_block           111
_cod_original_cell_volume        2452.2(2)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7229314
Metal fluoride nanotubes featuring square-planar building blocks in a high-pressure polymorph of AgF2
Grzelak, A.; Gawraczyński, J.; Jaroń, T.; Kurzydłowski, D.; Mazej, Z.; Leszczyński, P. J.; Prakapenka, V. B.; Derzsi, M.; Struzhkin, V. V.; Grochala, W.; Dalton Trans.  (2017) –; doi:10.1039/C7DT03178E

data_7044476
_publ_section_title
;
 Metal fluoride nanotubes featuring square-planar building blocks in a
 high-pressure polymorph of AgF2
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03178E
_journal_year                    2017
_chemical_formula_moiety         'Ag F2'
_chemical_formula_sum            'Ag F2'
_chemical_formula_weight         145.9
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.476(10)
_cell_length_b                   8.331(15)
_cell_length_c                   5.787(7)
_cell_measurement_pressure       14800000
_cell_measurement_temperature    293
_cell_volume                     264.0(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'APS, GSECARS'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4113
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    19.668
_exptl_crystal_density_diffrn    7.3404
_exptl_crystal_F_000             56
_pd_meas_2theta_range_inc        0.019
_pd_meas_2theta_range_max        17.997
_pd_meas_2theta_range_min        3.333
_pd_meas_number_of_points        765
_pd_meas_scan_method             fixed
_pd_prep_pressure                14800000
_pd_proc_2theta_range_inc        0.019
_pd_proc_2theta_range_max        14.983
_pd_proc_2theta_range_min        4.005
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0050
_pd_proc_ls_prof_wR_expected     0.0143
_pd_proc_ls_prof_wR_factor       0.0071
_pd_spec_mounting                'diamond anvil cell'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   0.50
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.0255
_refine_ls_shift/su_mean         0.0081
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0238
_refine_ls_wR_factor_gt          0.0225
_cod_data_source_file            c7dt03178e1.cif
_cod_data_source_block           I
_cod_database_code               7044476
_publcif_datablock.id            {7c4d798b-ce90-47e0-85e6-e8683cb3fc28}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
Pd(NHC)-Catalyzed Alkylsulfonylation of Boronic Acids: A General and Efficient Approach for Sulfone Synthesis
Tu, Tao; Zhu, Haibo; Shen, Yajing; Deng, Qinyue; Chen, Jinjin; Chem. Commun.  (2017) –; doi:10.1039/C7CC05851A

data_7120829
_publ_section_title
;
 Pd(NHC)-Catalyzed Alkylsulfonylation of Boronic Acids: A General and
 Efficient Approach for Sulfone Synthesis
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05851A
_journal_year                    2017
_chemical_formula_sum            'C48 H40 Cl2 O4 P2 Pd2 S2'
_chemical_formula_weight         1090.560
_space_group_IT_number           18
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_date             2016-11-21
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   15.3761(15)
_cell_length_b                   17.6529(17)
_cell_length_c                   8.9032(9)
_cell_volume                     2416.6(4)
_refine_ls_R_factor_all          0.040
_cod_data_source_file            c7cc05851a2.cif
_cod_data_source_block           mo_61121aa
_cod_original_sg_symbol_Hall     P_2_2ab
_cod_database_code               7120829
Monazite-type SrCrO4 under compression
Gleissner, J.; Errandonea, D.; Phys. Rev B 94 (2016) 134108–134108; doi:

data_1547817
_publ_section_title
;
 Monazite-type SrCrO4 under compression
;
_journal_name_full               'Phys. Rev B'
_journal_page_first              134108
_journal_page_last               134108
_journal_volume                  94
_journal_year                    2016
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr O4 Sr'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.33000
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.68000
_cell_length_b                   6.88100
_cell_length_c                   6.11800
_cell_volume                     280.982
_exptl_crystal_density_diffrn    3.953
_pd_phase_name                   AgMnO4_type
_cod_data_source_file            AgMnO4_SrCrO4.cif
_cod_data_source_block           9014695
_cod_original_cell_volume        280.981860
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Sr Cr O4'
_cod_database_code               1547817
Monazite-type SrCrO4 under compression
Gleissner, J.; Errandonea, D.; Phys. Rev B 94 (2016) 134108–134108; doi:

data_1547818
_publ_section_title
;
 Monazite-type SrCrO4 under compression
;
_journal_name_full               'Phys. Rev B'
_journal_page_first              134108
_journal_page_last               134108
_journal_volume                  94
_journal_year                    2016
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr O4 Sr'
_space_group_IT_number           88
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9700
_cell_length_b                   4.9700
_cell_length_c                   11.844
_cell_volume                     292.557
_exptl_crystal_density_diffrn    3.953
_pd_phase_name                   scheelite_SrCrO4
_cod_data_source_file            scheelite_SrCrO4.cif
_cod_data_source_block           9014695
_cod_original_cell_volume        292.5575
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Sr Cr O4'
_cod_database_code               1547818
Monazite-type SrCrO4 under compression
Gleissner, J.; Errandonea, D.; Phys. Rev B 94 (2016) 134108–134108; doi:

data_1547819
_publ_section_title
;
 Monazite-type SrCrO4 under compression
;
_journal_name_full               'Phys. Rev B'
_journal_page_first              134108
_journal_page_last               134108
_journal_volume                  94
_journal_year                    2016
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr O4 Sr'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.1
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.065
_cell_length_b                   7.376
_cell_length_c                   6.741
_cell_volume                     342.141
_exptl_crystal_density_diffrn    3.953
_pd_phase_name                   SrCrO4_monazite
_cod_data_source_file            SrCrO4_monazite.cif
_cod_data_source_block           9014695
_cod_original_cell_volume        342.141422
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Sr Cr O4'
_cod_database_code               1547819
?
Roszak Kinga; Katrusiak, Andrzej; To be published in PCCP  () –; doi:

data_3000132
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in PCCP'
_chemical_formula_sum            'C20 H14'
_chemical_name_common            1,1'-binaphthyl
_chemical_name_systematic
;
1,1'-binaphthyl
;
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.090(13)
_cell_angle_gamma                90.00
_cell_length_a                   21.107(2)
_cell_length_b                   6.3354(5)
_cell_length_c                   10.2009(9)
_cell_measurement_temperature    280(2)
_cell_volume                     1317.0(2)
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1266
_cod_database_code               3000132
_cod_hold_until_date             2018-03-30
?
Roszak Kinga; Katrusiak, Andrzej; To be published in PCCP  () –; doi:

data_3000133
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in PCCP'
_chemical_formula_sum            'C20 H14'
_chemical_name_common            1,1'-binaphthyl
_chemical_name_systematic
;
1,1'-binaphthyl
;
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.098(12)
_cell_angle_gamma                90.00
_cell_length_a                   21.1362(19)
_cell_length_b                   6.3427(4)
_cell_length_c                   10.2203(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1322.8(2)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1352
_cod_database_code               3000133
_cod_hold_until_date             2018-03-30
?
Roszak Kinga; Katrusiak, Andrzej; To be published in PCCP  () –; doi:

data_3000134
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in PCCP'
_chemical_formula_sum            'C20 H14'
_chemical_name_common            1,1'-binaphthyl
_chemical_name_systematic
;
1,1'-binaphthyl
;
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.08(1)
_cell_angle_gamma                90.00
_cell_length_a                   21.124(19)
_cell_length_b                   6.342(5)
_cell_length_c                   10.189(9)
_cell_measurement_pressure       50000
_cell_measurement_temperature    296(2)
_cell_volume                     1318(2)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1285
_cod_database_code               3000134
_cod_hold_until_date             2018-03-30