LMucko/crystallography-open-database huggingface dataset:
First enantioselective total synthesis of neocarazostatin B, determination of its absolute configuration and transformation into carquinostatin A
Hans-Joachim Knolker; Elke Baum; Regina Czerwonka; Kethiri R. Reddy; Chemical Communications  (2006) –; doi:10.1039/b515674b

data_7100732
_publ_section_title
;
First enantioselective total synthesis of
neocarazostatin B, determination of its absolute configuration and
transformation into carquinostatin A
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515674b
_journal_year                    2006
_chemical_formula_sum            'C21 H22 Br N O5'
_chemical_formula_weight         448.31
_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                 112.480(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2163(8)
_cell_length_b                   8.5454(8)
_cell_length_c                   11.5523(12)
_cell_measurement_temperature    218(1)
_cell_volume                     1023.12(12)
_diffrn_ambient_temperature      218(1)
_exptl_crystal_density_diffrn    1.455
_refine_ls_R_factor_obs          0.0279
_refine_ls_wR_factor_obs         0.0710
_reflns_d_resolution_high        0.770
_reflns_d_resolution_low         10.661
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7100732
Selective guest inclusion in a non-porous H-bonded host
George Shimizu; Sean A. Dalrymple; Chemical Communications  (2006) –; doi:10.1039/b515735h

data_7100733
_publ_section_title
;
Selective guest inclusion in a non-porous H-bonded host
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515735h
_journal_year                    2006
_chemical_formula_sum            'C24 H50 Co2 N12 O22 S6'
_chemical_formula_weight         1168.98
_chemical_name_common            Co(NH3)6(C8H8S2O6)1.5(H2O)2
_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                63.9100(11)
_cell_angle_beta                 84.7360(11)
_cell_angle_gamma                86.8150(18)
_cell_formula_units_Z            1
_cell_length_a                   7.5100(2)
_cell_length_b                   13.2100(3)
_cell_length_c                   13.8450(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1228.19(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.580
_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 

2018-09-03
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C12 H25 Co N6 O11 S3'
_cod_original_formula_weight         584.49
_cod_database_code               7100733
Selective guest inclusion in a non-porous H-bonded host
George Shimizu; Sean A. Dalrymple; Chemical Communications  (2006) –; doi:10.1039/b515735h

data_7100734
_publ_section_title
;
Selective guest inclusion in a non-porous H-bonded host
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515735h
_journal_year                    2006
_chemical_formula_sum            'C30 H65 Co2 N13 O24 S6'
_chemical_formula_weight         1302.17
_chemical_name_common            Co(NH3)6(C8H8S2O6)1.5(H2O)3(Aniline)0.5
_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                60.837(5)
_cell_angle_beta                 74.578(5)
_cell_angle_gamma                66.910(5)
_cell_formula_units_Z            2
_cell_length_a                   14.567(5)
_cell_length_b                   15.427(5)
_cell_length_c                   15.552(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2795.2(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.547
_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               7100734
G. Dyker; D. Hildebrandt; D. Kadzimirsz; K. Merz; Chemical Communications  (2006) –; doi:10.1039/b516017k

data_7100735
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516017k
_journal_year                    2006
_chemical_formula_sum            'C26 H32 N2 O3'
_chemical_formula_weight         420.54
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                105.30(13)
_cell_angle_beta                 93.62(10)
_cell_angle_gamma                105.23(8)
_cell_formula_units_Z            2
_cell_length_a                   9.187(14)
_cell_length_b                   11.389(18)
_cell_length_c                   12.80(2)
_cell_measurement_temperature    213(2)
_cell_volume                     1234(3)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.132
_cod_database_code               7100735
Assembly of a Novel Supramolecular Synthon of Calix[4]arene Presenting Four Carboxylic Acids
A.W. Coleman; Oksana Danylyuk; Adina Lazar; Florent Perret; Kinga Suwinska; Chemical Communications  (2006) –; doi:10.1039/b516065k

data_7100736
_publ_section_title
;
Assembly of a Novel Supramolecular Synthon of
Calix[4]arene Presenting Four Carboxylic Acids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516065k
_journal_year                    2006
_chemical_formula_sum            'C44 H48 O12'
_chemical_formula_weight         768.82
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7120(4)
_cell_length_b                   18.7120(4)
_cell_length_c                   22.7400(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7962.2(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.283
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               7100736
Uranyl Ion Complexation by Citric and Tricarballylic Acids: Hydrothermal Synthesis and Structure of Two- and Three-Dimensional Uranium-Organic Frameworks
Pierre Thuery; Chemical Communications  (2006) –; doi:10.1039/b516191f

data_7100737
_publ_section_title
;
Uranyl Ion Complexation by Citric and Tricarballylic
Acids: Hydrothermal Synthesis and Structure of Two- and
Three-Dimensional Uranium-Organic Frameworks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516191f
_journal_year                    2006
_chemical_formula_sum            'C12 H20 O25 U3'
_chemical_formula_weight         1278.37
_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            4
_cell_length_a                   8.2331(4)
_cell_length_b                   10.8651(7)
_cell_length_c                   28.5582(18)
_cell_measurement_temperature    100(2)
_cell_volume                     2554.6(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    3.324
_refine_diff_density_rms         0.341
_cod_database_code               7100737
Uranyl Ion Complexation by Citric and Tricarballylic Acids: Hydrothermal Synthesis and Structure of Two- and Three-Dimensional Uranium-Organic Frameworks
Pierre Thuery; Chemical Communications  (2006) –; doi:10.1039/b516191f

data_7100738
_publ_section_title
;
Uranyl Ion Complexation by Citric and Tricarballylic
Acids: Hydrothermal Synthesis and Structure of Two- and
Three-Dimensional Uranium-Organic Frameworks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516191f
_journal_year                    2006
_chemical_formula_sum            'C6 H13 Na O12 U'
_chemical_formula_weight         538.18
_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            4
_cell_length_a                   7.8259(6)
_cell_length_b                   10.0351(5)
_cell_length_c                   16.9494(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1331.10(16)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.686
_refine_diff_density_rms         0.342
_cod_database_code               7100738
Rapid Generation of Molecular Complexity using Hybrid Multi-Component Reactions (MCRs): Application to the Synthesis of ?-Amino Nitriles and 1,2-Diamines
Jason J. Shiers; Guy J. Clarkson; Michael Shipman; Jerome F. Hayes; Chemical Communications  (2006) –; doi:10.1039/b516192d

data_7100739
_publ_section_title
;
Rapid Generation of Molecular Complexity using Hybrid
Multi-Component Reactions (MCRs): Application to the Synthesis of
?-Amino Nitriles and 1,2-Diamines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516192d
_journal_year                    2006
_chemical_formula_sum            'C15 H22 N2 O'
_chemical_formula_weight         246.35
_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                90.00
_cell_angle_beta                 100.508(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.149(6)
_cell_length_b                   10.559(5)
_cell_length_c                   11.588(6)
_cell_measurement_temperature    180(2)
_cell_volume                     1341.3(12)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.220
_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/n'
_cod_database_code               7100739
Rapid Generation of Molecular Complexity using Hybrid Multi-Component Reactions (MCRs): Application to the Synthesis of ?-Amino Nitriles and 1,2-Diamines
Jason J. Shiers; Guy J. Clarkson; Michael Shipman; Jerome F. Hayes; Chemical Communications  (2006) –; doi:10.1039/b516192d

data_7100740
_publ_section_title
;
Rapid Generation of Molecular Complexity using Hybrid
Multi-Component Reactions (MCRs): Application to the Synthesis of
?-Amino Nitriles and 1,2-Diamines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516192d
_journal_year                    2006
_chemical_formula_sum            'C23 H30 N2 O'
_chemical_formula_weight         350.49
_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                 101.470(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.33(2)
_cell_length_b                   13.742(10)
_cell_length_c                   11.347(8)
_cell_measurement_temperature    180(2)
_cell_volume                     4176(5)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.115
_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               7100740
Reactions of TpRu(CO)(NCMe)(Ph) with Electron-Rich Olefins: Examples of Stoichiometric C-S, C-O and C-H Bond Cleavage
T.B. Gunnoe; L.A. Goj; M. Lail; K.A. Pittard; K.C. Riley; J.L. Petersen; Chemical Communications  (2006) –; doi:10.1039/b516407a

data_7100741
_publ_section_title
;
Reactions of TpRu(CO)(NCMe)(Ph) with Electron-Rich
Olefins: Examples of Stoichiometric C-S, C-O and C-H Bond Cleavage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516407a
_journal_year                    2006
_chemical_formula_sum            'C12.5 H16 B Cl N6 O Ru S'
_chemical_formula_weight         445.70
_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                90.00
_cell_angle_beta                 92.377(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9135(15)
_cell_length_b                   16.956(3)
_cell_length_c                   12.898(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1729.3(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.712
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12.50 H16 B Cl N6 O Ru S'
_cod_database_code               7100741
Synthesis and Disruption of a Tetrametallic Zinc Hydrazide
Carl Redshaw; Mark R.J Elsegood; Chemical Communications  (2006) –; doi:10.1039/b516431a

data_7100742
_publ_section_title
;
Synthesis and Disruption of a Tetrametallic Zinc
Hydrazide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516431a
_journal_year                    2006
_chemical_formula_sum            'C16 H48 N8 Zn4'
_chemical_formula_weight         614.10
_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                90.00
_cell_angle_beta                 101.473(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5497(4)
_cell_length_b                   14.6647(5)
_cell_length_c                   16.2586(6)
_cell_measurement_temperature    150(2)
_cell_volume                     2698.74(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.511
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100742
Synthesis and Disruption of a Tetrametallic Zinc Hydrazide
Carl Redshaw; Mark R.J Elsegood; Chemical Communications  (2006) –; doi:10.1039/b516431a

data_7100743
_publ_section_title
;
Synthesis and Disruption of a Tetrametallic Zinc Hydrazide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516431a
_journal_year                    2006
_chemical_formula_sum            'C18 H51 Li N8 Zn4'
_chemical_formula_weight         648.09
_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                90.00
_cell_angle_beta                 98.069(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9610(6)
_cell_length_b                   14.6764(7)
_cell_length_c                   15.5138(7)
_cell_measurement_temperature    151(2)
_cell_volume                     2921.8(2)
_diffrn_ambient_temperature      151(2)
_exptl_crystal_density_diffrn    1.473
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100743
Uranium(IV) complexes of calix[n]arenes (n = 4, 6 and 8)
M. Ephritikhine; Lionel Salmon; Pierre Thuery; Chemical Communications  (2006) –; doi:10.1039/b516438a

data_7100744
_publ_section_title
;
Uranium(IV) complexes of calix[n]arenes (n = 4, 6 and 8)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516438a
_journal_year                    2006
_chemical_formula_sum            'C44 H54 Cl2 O8 U'
_chemical_formula_weight         1019.80
_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                 111.321(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7160(6)
_cell_length_b                   11.0604(2)
_cell_length_c                   21.3661(7)
_cell_measurement_temperature    100(2)
_cell_volume                     4120.2(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.644
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100744
Uranium(IV) complexes of calix[n]arenes (n = 4, 6 and 8)
M. Ephritikhine; Lionel Salmon; Pierre Thuery; Chemical Communications  (2006) –; doi:10.1039/b516438a

data_7100745
_publ_section_title
;
Uranium(IV) complexes of calix[n]arenes (n = 4, 6 and 8)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516438a
_journal_year                    2006
_chemical_formula_sum            'C132 H156 Cl4 O24 U4'
_chemical_formula_weight         3220.49
_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                71.339(2)
_cell_angle_beta                 83.412(2)
_cell_angle_gamma                64.607(4)
_cell_formula_units_Z            1
_cell_length_a                   13.9003(6)
_cell_length_b                   15.8165(7)
_cell_length_c                   16.4023(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3085.4(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.733
_refine_diff_density_rms         0.193
_cod_database_code               7100745
Uranium(IV) complexes of calix[n]arenes (n = 4, 6 and 8)
M. Ephritikhine; Lionel Salmon; Pierre Thuery; Chemical Communications  (2006) –; doi:10.1039/b516438a

data_7100746
_publ_section_title
;
Uranium(IV) complexes of calix[n]arenes (n = 4, 6 and 8)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516438a
_journal_year                    2006
_chemical_formula_sum            'C101 H92 Cl11 N9 O8 U3'
_chemical_formula_weight         2663.88
_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                90.00
_cell_angle_beta                 112.569(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7818(14)
_cell_length_b                   30.660(3)
_cell_length_c                   19.4331(19)
_cell_measurement_temperature    100(2)
_cell_volume                     10333.6(17)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.712
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100746
Direct influence of hydrogen-bonding on the reduction potential of a CuII center
Thorsten Glaser; Roland Frohlich; Stefan Grimme; Olga M Kataeva; Ioannis Liratzis; Manuel Piacenza; Chemical Communications  (2006) –; doi:10.1039/b517340j

data_7100750
_publ_section_title
;
Direct influence of hydrogen-bonding on the reduction
potential of a CuII center
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517340j
_journal_year                    2006
_chemical_formula_sum            'C25 H20 Cu N2 O4'
_chemical_formula_weight         475.97
_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                 100.842(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.210(2)
_cell_length_b                   10.2458(11)
_cell_length_c                   17.7739(19)
_cell_measurement_temperature    153(2)
_cell_volume                     3972.4(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.592
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100750
Direct influence of hydrogen-bonding on the reduction potential of a CuII center
Thorsten Glaser; Roland Frohlich; Stefan Grimme; Olga M Kataeva; Ioannis Liratzis; Manuel Piacenza; Chemical Communications  (2006) –; doi:10.1039/b517340j

data_7100751
_publ_section_title
;
Direct influence of hydrogen-bonding on the reduction
potential of a CuII center
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517340j
_journal_year                    2006
_chemical_formula_sum            'C25 H20 Cu N2 O2'
_chemical_formula_weight         443.97
_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                 100.97(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.060(1)
_cell_length_b                   10.158(1)
_cell_length_c                   17.598(1)
_cell_measurement_temperature    198(2)
_cell_volume                     3871.4(5)
_diffrn_ambient_temperature      198(2)
_exptl_crystal_density_diffrn    1.523
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100751