LMucko/crystallography-open-database huggingface dataset:
Hiremath, Rupa; Swift, Jennifer A.; Journal of the American Chemical Society  (2005) –; doi:

data_4100939
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C85 H80 B F20 N3 Ti'
_chemical_formula_weight         1582.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.494(2)
_cell_angle_beta                 101.466(2)
_cell_angle_gamma                97.616(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8349(8)
_cell_length_b                   16.5869(9)
_cell_length_c                   18.4167(10)
_cell_measurement_temperature    126(2)
_cell_volume                     3793.2(4)
_diffrn_ambient_temperature      126(2)
_exptl_crystal_density_diffrn    1.385
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100939
Hiremath, Rupa; Swift, Jennifer A.; Journal of the American Chemical Society  (2005) –; doi:

data_4100940
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C30 H26 N2 O'
_chemical_formula_sum            'C30 H26 N2 O'
_chemical_formula_weight         430.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.548(2)
_cell_angle_beta                 67.047(2)
_cell_angle_gamma                89.489(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5827(7)
_cell_length_b                   11.8653(8)
_cell_length_c                   12.0329(7)
_cell_measurement_temperature    126(2)
_cell_volume                     1127.70(13)
_diffrn_ambient_temperature      126(2)
_exptl_crystal_density_diffrn    1.268
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100940
Spin-Frustrated Organic-Inorganic Hybrids of Lindgrenite
Shores, M. P.; Bartlett, B. M.; Nocera, D. G.; Journal of the American Chemical Society 127 (2005) 17986–17987; doi:10.1021/ja056666g

data_4100941
_publ_section_title
;
Spin-Frustrated Organic-Inorganic Hybrids of Lindgrenite
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17986
_journal_page_last               17987
_journal_paper_doi               10.1021/ja056666g
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C10 H10 Cu3 Mo2 N2 O10'
_chemical_formula_sum            'C10 H10 Cu3 Mo2 N2 O10'
_chemical_formula_weight         700.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.015(3)
_cell_angle_beta                 85.442(3)
_cell_angle_gamma                79.488(3)
_cell_formula_units_Z            1
_cell_length_a                   5.5199(9)
_cell_length_b                   5.6912(10)
_cell_length_c                   13.456(2)
_cell_measurement_temperature    150(2)
_cell_volume                     411.82(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.825
_cod_database_code               4100941
Spin-Frustrated Organic-Inorganic Hybrids of Lindgrenite
Shores, M. P.; Bartlett, B. M.; Nocera, D. G.; Journal of the American Chemical Society 127 (2005) 17986–17987; doi:10.1021/ja056666g

data_4100942
_publ_section_title
;
Spin-Frustrated Organic-Inorganic Hybrids of Lindgrenite
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17986
_journal_page_last               17987
_journal_paper_doi               10.1021/ja056666g
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C4 H12 Cu3 Mo2 N2 O10'
_chemical_formula_sum            'C4 H12 Cu3 Mo2 N2 O10'
_chemical_formula_weight         630.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.284(5)
_cell_angle_beta                 91.557(5)
_cell_angle_gamma                100.248(5)
_cell_formula_units_Z            1
_cell_length_a                   5.6757(15)
_cell_length_b                   5.7121(15)
_cell_length_c                   9.447(2)
_cell_measurement_temperature    150(2)
_cell_volume                     299.82(14)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    3.493
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100942
The Inverted Cucurbit[n]uril Family
Isaacs, Lyle; Park, Sang-Kyu; Liu, Simin; Ko, Young Ho; Selvapalam, Narayanan; Kim, Youngkook; Kim, Hyunuk; Zavalij, Peter Y.; Kim, Ghyung-Hwa; Lee, Heung-Soo; Kim, Kimoon; Journal of the American Chemical Society 127 (2005) 18000–18001; doi:10.1021/ja056988k

data_4100943
_publ_section_title
;
The Inverted Cucurbit[n]uril Family
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18000
_journal_page_last               18001
_journal_paper_doi               10.1021/ja056988k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C36 H36 N24 O12, H3 O, 8.7(H2 O), Cl'
_chemical_formula_sum            'C36 H56.4 Cl N24 O21.7'
_chemical_formula_weight         1208.10
_chemical_name_common            inv-CB6
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.923(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.434(2)
_cell_length_b                   16.122(3)
_cell_length_c                   12.667(2)
_cell_measurement_temperature    213(2)
_cell_volume                     2453.6(8)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.635
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H56.40 Cl N24 O21.70'
_cod_database_code               4100943
The Inverted Cucurbit[n]uril Family
Isaacs, Lyle; Park, Sang-Kyu; Liu, Simin; Ko, Young Ho; Selvapalam, Narayanan; Kim, Youngkook; Kim, Hyunuk; Zavalij, Peter Y.; Kim, Ghyung-Hwa; Lee, Heung-Soo; Kim, Kimoon; Journal of the American Chemical Society 127 (2005) 18000–18001; doi:10.1021/ja056988k

data_4100944
_publ_section_title
;
The Inverted Cucurbit[n]uril Family
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18000
_journal_page_last               18001
_journal_paper_doi               10.1021/ja056988k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C42 H42 N28 O14, C4 H8 O, 14(H2 O)'
_chemical_formula_sum            'C46 H78 N28 O29'
_chemical_formula_weight         1487.36
_chemical_name_common
'inverted cucurbit[7]uril tetrahydrofuran-clathrate tetradecahydrate'
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   32.200(5)
_cell_length_b                   32.200(5)
_cell_length_c                   32.581(7)
_cell_measurement_temperature    100(2)
_cell_volume                     29255(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.520
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4100944
Ilia A. Guzei; Journal of the American Chemical Society  (2005) –; doi:

data_4100945
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C38 H36 Cl4 N2 O6 S2'
_chemical_formula_sum            'C38 H36 Cl4 N2 O6 S2'
_chemical_formula_weight         822.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.316(2)
_cell_angle_beta                 97.598(2)
_cell_angle_gamma                96.233(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2717(11)
_cell_length_b                   9.5873(17)
_cell_length_c                   16.319(3)
_cell_measurement_temperature    100(2)
_cell_volume                     961.2(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.421
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100945
Ilia A. Guzei; Journal of the American Chemical Society  (2005) –; doi:

data_4100946
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H39 B Fe N2 O5 Si'
_chemical_formula_weight         566.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.9350(10)
_cell_angle_beta                 92.9950(10)
_cell_angle_gamma                107.6400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5502(9)
_cell_length_b                   11.3979(9)
_cell_length_c                   14.2293(12)
_cell_measurement_temperature    193(2)
_cell_volume                     1611.5(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100946
Ilia A. Guzei; Journal of the American Chemical Society  (2005) –; doi:

data_4100947
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C14 H26 B Fe N O3.5 Si'
_chemical_formula_weight         359.11
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.760(4)
_cell_length_b                   16.787(11)
_cell_length_c                   32.061(16)
_cell_measurement_temperature    193(2)
_cell_volume                     3638(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.311
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C14 H26 B Fe N O3.50 Si'
_cod_database_code               4100947
Ilia A. Guzei; Journal of the American Chemical Society  (2005) –; doi:

data_4100948
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H41 B Fe N2 O4 S Si'
_chemical_formula_weight         596.44
_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                 92.295(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4994(11)
_cell_length_b                   24.850(3)
_cell_length_c                   12.3176(14)
_cell_measurement_temperature    193(2)
_cell_volume                     3211.2(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.234
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100948
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100949
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C74.5 H75 Cl2 Cu2 N6 O10.5 P2'
_chemical_formula_weight         1482.32
_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                 96.3640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5846(12)
_cell_length_b                   25.3051(13)
_cell_length_c                   23.6723(12)
_cell_measurement_temperature    150(2)
_cell_volume                     14040.8(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.402
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C74.50 H75 Cl2 Cu2 N6 O10.50 P2'
_cod_database_code               4100949
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100950
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C35 H38 N7 O1 Cu2, 2(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C39 H41 Cl2 Cu2 N9 O9'
_chemical_formula_weight         977.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.122(7)
_cell_angle_beta                 73.566(7)
_cell_angle_gamma                73.434(7)
_cell_formula_units_Z            2
_cell_length_a                   11.4793(9)
_cell_length_b                   13.6708(12)
_cell_length_c                   15.3099(14)
_cell_measurement_temperature    110
_cell_volume                     2182.2(3)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.488
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100950
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100951
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H84 Si16'
_chemical_formula_weight         870.39
_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                90.0000(17)
_cell_angle_beta                 105.3313(19)
_cell_angle_gamma                90.0000(17)
_cell_formula_units_Z            4
_cell_length_a                   23.398(11)
_cell_length_b                   9.934(4)
_cell_length_c                   24.876(11)
_cell_measurement_temperature    173(2)
_cell_volume                     5576(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.037
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100951
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100952
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H84 Cl2 Si16'
_chemical_formula_weight         941.29
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.031(15)
_cell_length_b                   13.010(8)
_cell_length_c                   17.598(11)
_cell_measurement_temperature    150(2)
_cell_volume                     5502(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.136
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100952
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100953
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C42 H92 O2 Si16'
_chemical_formula_weight         1078.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.248(4)
_cell_angle_beta                 71.263(4)
_cell_angle_gamma                79.124(4)
_cell_formula_units_Z            8
_cell_length_a                   20.777(3)
_cell_length_b                   24.988(3)
_cell_length_c                   26.533(3)
_cell_measurement_temperature    150(2)
_cell_volume                     12658(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.132
_cod_database_code               4100953
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100954
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H86 O Si16'
_chemical_formula_weight         888.41
_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                90.0000
_cell_angle_beta                 100.6260(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.511(5)
_cell_length_b                   9.8728(19)
_cell_length_c                   23.550(5)
_cell_measurement_temperature    200(2)
_cell_volume                     5601.3(19)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.053
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100954
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100955
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C36 H40 Cl Mn3 N8 O14'
_chemical_formula_weight         1009.03
_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                 93.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.986(5)
_cell_length_b                   14.978(6)
_cell_length_c                   23.150(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4493(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.492
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100955