LMucko/crystallography-open-database huggingface dataset:
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton – Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100043
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C18 H19 B Cl2 N2 '
_chemical_formula_sum            'C18 H19 B Cl2 N2'
_chemical_formula_weight         345.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.546(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7770(4)
_cell_length_b                   12.5510(6)
_cell_length_c                   10.7200(5)
_cell_measurement_temperature    273.2
_cell_volume                     1719.0(1)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H19 B Cl2 N2 '
_cod_database_code               4100043
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton – Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100044
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C22 H17 B O4 '
_chemical_formula_sum            'C22 H17 B O4'
_chemical_formula_weight         356.18
_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
_cell_angle_beta                 100.490(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9620(4)
_cell_length_b                   7.2280(1)
_cell_length_c                   20.2810(7)
_cell_measurement_temperature    273.2
_cell_volume                     1724.21(7)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C22 H17 B O4 '
_cod_database_code               4100044
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton – Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100045
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C23 H19 B O5 '
_chemical_formula_sum            'C23 H19 B O5'
_chemical_formula_weight         386.21
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8670(4)
_cell_length_b                   14.2920(6)
_cell_length_c                   14.0810(4)
_cell_measurement_temperature    273.2
_cell_volume                     1985.7(1)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_formula_sum        'C23 H19 B O5 '
_cod_database_code               4100045
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton ‒ Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100046
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C22 H17 B O2 S2 '
_chemical_formula_sum            'C22 H17 B O2 S2'
_chemical_formula_weight         388.31
_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            4
_cell_length_a                   8.4930(2)
_cell_length_b                   14.3130(6)
_cell_length_c                   15.9540(8)
_cell_measurement_temperature    273.2
_cell_volume                     1939.4(1)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_formula_sum        'C22 H17 B O2 S2 '
_cod_database_code               4100046
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton – Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100047
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C18 H19 B O4'
_chemical_formula_weight         310.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 111.059(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.7290(8)
_cell_length_b                   13.1770(5)
_cell_length_c                   21.8000(9)
_cell_measurement_temperature    273.2
_cell_volume                     5020.7(3)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H19 B O4 '
_cod_database_code               4100047
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton – Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100048
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C16 H13 B F2 O2'
_chemical_formula_weight         286.08
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1870(4)
_cell_length_b                   6.8230(2)
_cell_length_c                   32.524(1)
_cell_measurement_temperature    273.2
_cell_volume                     2704.4(2)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_formula_sum        'C16 H13 B F2 O2 '
_cod_database_code               4100048
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton ‒ Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100049
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C16 H13 B Cl2 O2 '
_chemical_formula_sum            'C16 H13 B Cl2 O2'
_chemical_formula_weight         318.99
_chemical_melting_point          ?
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9500(2)
_cell_length_b                   9.0800(2)
_cell_length_c                   11.3230(4)
_cell_measurement_temperature    273.2
_cell_volume                     714.55(4)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_formula_sum        'C16 H13 B Cl2 O2 '
_cod_database_code               4100049
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton – Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100050
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.913(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.642(5)
_cell_length_b                   12.169(5)
_cell_length_c                   15.118(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1221.3(11)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100050
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton – Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100051
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C14 H7 Br3 '
_chemical_formula_sum            'C14 H7 Br3'
_chemical_formula_weight         414.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.064(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1530(5)
_cell_length_b                   7.2480(2)
_cell_length_c                   17.3580(9)
_cell_volume                     1227.48(9)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H7 Br3 '
_cod_database_code               4100051
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton ‒ Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100052
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C17 H13 N O2 '
_chemical_formula_sum            'C17 H13 N O2'
_chemical_formula_weight         263.30
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_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            16
_cell_length_a                   25.057(3)
_cell_length_b                   25.057(3)
_cell_length_c                   8.3710(5)
_cell_measurement_temperature    273.2
_cell_volume                     5255.8(7)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C17 H13 N O2 '
_cod_database_code               4100052
Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton ‒ Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 4354–4371; doi:10.1021/ja0438011

data_4100053
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C19 H20 B2 F7 O4'
_chemical_formula_weight         466.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.981(2)
_cell_length_b                   14.701(4)
_cell_length_c                   13.430(3)
_cell_measurement_temperature    273.2
_cell_volume                     2064.2(8)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H20 B2 F7 O4 '
_cod_database_code               4100053
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044308s

data_4100054
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044308s
_journal_year                    2005
_chemical_formula_moiety         'C18 H42 Ni Si4'
_chemical_formula_sum            'C18 H42 Ni Si4'
_chemical_formula_weight         429.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 90.155(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.537(5)
_cell_length_b                   12.438(4)
_cell_length_c                   12.723(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2617.0(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100054
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044308s

data_4100055
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044308s
_journal_year                    2005
_chemical_formula_moiety         'C18 H42 Ni Si4'
_chemical_formula_sum            'C18 H42 Ni Si4'
_chemical_formula_weight         429.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 103.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.969(1)
_cell_length_b                   19.144(2)
_cell_length_c                   12.491(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2554.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100055
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044308s

data_4100056
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044308s
_journal_year                    2005
_chemical_formula_moiety         'C18 H42 Ni Si4'
_chemical_formula_sum            'C18 H42 Ni Si4'
_chemical_formula_weight         429.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.389(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3640(8)
_cell_length_b                   10.2697(7)
_cell_length_c                   21.0044(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2631.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100056