LMucko/crystallography-open-database huggingface dataset:
Novel silver (I) complexes derived from tetrakis(methylthio)- tetrathiafulvalene and bis(ethylenedithio)tetrathiafulvalene with 3D and 1D structures
Jia, Chunyang; Liu, Cai-Ming; Xu, Wei; Zhang, Deqing; Zhu, Daoben; Huaiming Hu; New Journal of Chemistry  (2002) –; doi:

data_7050741
_publ_section_title
;
Novel silver (I) complexes derived from tetrakis(methylthio)-
tetrathiafulvalene and bis(ethylenedithio)tetrathiafulvalene with 3D and 1D
structures
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C10 H8 Ag N2 O6 S8'
_chemical_formula_weight         616.53
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.637(6)
_cell_length_b                   4.2730(9)
_cell_length_c                   18.839(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1810.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.262
_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      'C c'
_cod_database_code               7050741
Synthesis, crystal structures, luminescence and magnetic properties of lanthanide complexes containing 1,8-bis(2-hydroxybenzamido)-3,6-dioxaoctane ligand
Wing-Tak, Wong; King-Fai, Li Billy; Kwok-Wai, Cheah; Po-Wan, Lai Winnie; New Journal of Chemistry 26 (2002) 576–581; doi:10.1039/b108942k

data_7050754
_publ_section_title
;
Synthesis, crystal structures, luminescence and magnetic properties
of  lanthanide complexes containing
1,8-bis(2-hydroxybenzamido)-3,6-dioxaoctane ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              576
_journal_page_last               581
_journal_paper_doi               10.1039/b108942k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C22 H38 La2 N10 O27'
_chemical_formula_weight         1152.40
_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
_cell_angle_beta                 91.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.149(1)
_cell_length_b                   12.072(1)
_cell_length_c                   21.691(2)
_cell_measurement_temperature    298.2
_cell_volume                     10506(1)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.457
_refine_ls_R_factor_obs          0.0660
_refine_ls_wR_factor_obs         0.0863
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 92 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050754
; New Journal of Chemistry 26 (2002) 576–581; doi:10.1039/b108942k

data_7050755
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              576
_journal_page_last               581
_journal_paper_doi               10.1039/b108942k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C28 H48 N14 O28 Pr2'
_chemical_formula_weight         1310.58
_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
_cell_angle_beta                 106.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.760(1)
_cell_length_b                   10.847(1)
_cell_length_c                   21.550(1)
_cell_measurement_temperature    298.2
_cell_volume                     5092.3(7)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.709
_refine_ls_R_factor_obs          0.0480
_refine_ls_wR_factor_obs         0.0593
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 58 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H48 N14 O28 Pr2 '
_cod_database_code               7050755
Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data
Attfield, J.; Cole, J.C.; Cox, P.J.; Maginn, S.J.; Motherwell, W.D.S.; Nowell, H.; Shankland, K.; New Journal of Chemistry  (2002) –; doi:

data_7050768
_publ_section_title
;
Structure solution and refinement of tetracaine hydrochloride from
X-ray powder diffraction data
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C14 H25 Cl N2'
_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                106.2107(14)
_cell_angle_beta                 90.8532(11)
_cell_angle_gamma                98.7783(12)
_cell_length_a                   7.40022(11)
_cell_length_b                   8.56690(15)
_cell_length_c                   13.69231(32)
_cod_original_formula_sum        'C14 H25 N2 Cl'
_cod_database_code               7050768
Synthesis and Reactivity of Novel Tetranuclear Cyclometallated Complexes Derived From [C,N,O] Terdentate Ligands. Crystal Structure of [Pd{2,3,4-(MeO)3C6HC(H)=N[2-(O)C6H4]}(PPh3)]
Vila, Jose M.; Castro-Juiz, Samuel; Fernandez, Alberto; Fernandez, Jesus J.; Lopez-Torres, Margarita; Suarez, Antonio; Vazquez-Garcia, Digna; New Journal of Chemistry 26 (2002) 398–404; doi:10.1039/b110197h

data_7050786
_publ_section_title
;
Synthesis and Reactivity of Novel Tetranuclear Cyclometallated
Complexes Derived From [C,N,O] Terdentate Ligands. Crystal Structure of
[Pd{2,3,4-(MeO)3C6HC(H)=N[2-(O)C6H4]}(PPh3)]
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              398
_journal_page_last               404
_journal_paper_doi               10.1039/b110197h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C34 H30 N O4 P Pd'
_chemical_formula_weight         653.96
_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                 103.171(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4084(13)
_cell_length_b                   12.0132(5)
_cell_length_c                   18.3250(9)
_cell_measurement_temperature    293(2)
_cell_volume                     5875.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.479
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050786
Photodimerizaion of Enaminoketo-natoboron Difluorides
Fujimoto, Miki; Hashimoto, Masao; Itoh, Kuniaki; New Journal of Chemistry 26 (2002) 1070–1075; doi:10.1039/b110975h

data_7050799
_publ_section_title
;
Photodimerizaion of Enaminoketo-natoboron Difluorides
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1070
_journal_page_last               1075
_journal_paper_doi               10.1039/b110975h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C22 H24 B2 F4 N2 O2 '
_chemical_formula_sum            'C22 H24 B2 F4 N2 O2'
_chemical_formula_weight         446.06
_chemical_melting_point          137.9(9)
_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                 99.76(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.043(2)
_cell_length_b                   11.192(2)
_cell_length_c                   15.715(2)
_cell_measurement_temperature    294.2
_cell_volume                     1047.5(3)
_diffrn_ambient_temperature      294.2
_exptl_crystal_density_diffrn    1.414
_refine_ls_R_factor_obs          0.0507
_refine_ls_wR_factor_obs         0.0473
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '137-138.8' was changed to '137.9(9)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H24 B2 F4 N2 O2 '
_cod_database_code               7050799
; New Journal of Chemistry 26 (2002) 1070–1075; doi:10.1039/b110975h

data_7050800
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1070
_journal_page_last               1075
_journal_paper_doi               10.1039/b110975h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C34 H30 B2 Cl4 F4 N2 O2 '
_chemical_formula_sum            'C34 H30 B2 Cl4 F4 N2 O2'
_chemical_formula_weight         738.05
_chemical_melting_point          126.5(5)
_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                 109.60(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.936(4)
_cell_length_b                   8.744(2)
_cell_length_c                   14.796(2)
_cell_measurement_temperature    296.2
_cell_volume                     1698.5(7)
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      1.412
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '126-127' was changed to '126.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H30 B2 Cl4 F4 N2 O2 '
_cod_database_code               7050800
; New Journal of Chemistry 26 (2002) 1070–1075; doi:10.1039/b110975h

data_7050801
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1070
_journal_page_last               1075
_journal_paper_doi               10.1039/b110975h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C22 H24 B2 F4 N2 O2 '
_chemical_formula_sum            'C22 H24 B2 F4 N2 O2'
_chemical_formula_weight         446.06
_chemical_melting_point          143.0(10)
_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                 111.75(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.685(2)
_cell_length_b                   8.679(3)
_cell_length_c                   17.769(3)
_cell_measurement_temperature    289.2
_cell_volume                     2103.4(7)
_diffrn_ambient_temperature      289.2
_exptl_crystal_density_diffrn    1.408
_refine_ls_R_factor_obs          0.1181
_refine_ls_wR_factor_obs         0.0945
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '142-144' was changed to '143.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C22 H24 B2 F4 N2 O2 '
_cod_database_code               7050801
; New Journal of Chemistry 26 (2002) 1070–1075; doi:10.1039/b110975h

data_7050802
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1070
_journal_page_last               1075
_journal_paper_doi               10.1039/b110975h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C33 H30 B2 Cl2 F4 N2 O2 '
_chemical_formula_sum            'C33 H30 B2 Cl2 F4 N2 O2'
_chemical_formula_weight         655.13
_chemical_melting_point          121.0(10)
_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                91.52(2)
_cell_angle_beta                 110.66(2)
_cell_angle_gamma                94.71(2)
_cell_formula_units_Z            2
_cell_length_a                   9.669(3)
_cell_length_b                   18.632(3)
_cell_length_c                   9.416(2)
_cell_measurement_temperature    298.2
_cell_volume                     1579.0(6)
_exptl_crystal_density_diffrn    1.378
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '120-122' was changed to '121.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C33 H30 B2 Cl2 F4 N2 O2 '
_cod_database_code               7050802
Geminal Dehydrogenation of Ether and Amine C(sp3)H2 Groups by Electron-Rich Ru(II) and Os
Caulton, K. G.; Coalter, III, J. N.; Eisenstein, Odile; Ferrando-Miguel, G.; Gerard, H.; Huffmana, J. C.; New Journal of Chemistry 26 (2002) 687–700; doi:10.1039/b200168n

data_7050832
_publ_section_title
;
Geminal Dehydrogenation of Ether and Amine C(sp3)H2 Groups by
Electron-Rich Ru(II) and Os
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              687
_journal_page_last               700
_journal_paper_doi               10.1039/b200168n
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C22 H50 Cl N P2 Ru'
_chemical_formula_weight         527.116
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4753(7)
_cell_length_b                   8.8416(3)
_cell_length_c                   13.4685(4)
_cell_measurement_temperature    153(2)
_cell_volume                     2557.35(14)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.369
_cod_original_formula_sum        'C22 H50 Cl1 N1 P2 Ru1'
_cod_database_code               7050832
_cod_duplicate_entry 5000291
Solvent-free synthesis and structural characterization of azolyl-substituted pyrimidines
de la Hoz, A.; Blasco, H.; Diaz-Ortiz, A.; Elguero, J.; Foces-Foces, C.; Moreno, A.; Sanchez-Migallon, A.; Valiente, G.; New Journal of Chemistry  (2002) –; doi:

data_7050833
_publ_section_title
;
Solvent-free synthesis and structural characterization of
azolyl-substituted pyrimidines
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_moiety         'C15 H15 N9'
_chemical_formula_sum            'C30 H30 N18'
_chemical_formula_weight         642.7
_chemical_name_systematic
4-amino-2,6-bis(pyrazol-1-ylmethyl)-5-(pyrazol-1-yl)pyrimidine
_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                 89.301(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8607(13)
_cell_length_b                   25.535(4)
_cell_length_c                   11.3399(12)
_cell_measurement_temperature    293
_cell_volume                     3144.6(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.358
_refine_ls_R_factor_obs          .048
_refine_ls_wR_factor_obs         .058
_cod_original_sg_symbol_Hall     -p_2yab
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7050833
Synthesis and structure of phases containing [Ni~3~P~3~S~12~]~3~^-^ crown-shaped trimers
Bujoli-Doeuff, Martine; Coste, Servane; Evain, Michel; Brec, Raymond; Massiot, Dominique; Jobic, Stéphane; New Journal of Chemistry 26 (2002) 910–914; doi:10.1039/b200703g

data_7050840
_publ_section_title
;
 Synthesis and structure of phases containing [Ni~3~P~3~S~12~]~3~^-^
 crown-shaped trimers
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              910
_journal_page_last               914
_journal_paper_doi               10.1039/b200703g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C18 H36 K N2 Ni O6 P S4'
_chemical_formula_weight         633.5
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.4431(10)
_cell_length_b                   22.1019(11)
_cell_length_c                   24.1758(14)
_cell_volume                     8786.1(9)
_exptl_crystal_density_diffrn    1.436
_refine_ls_goodness_of_fit_gt    1.38
_cod_original_formula_sum        'C18 H36 K1 N2 Ni1 O6 P1 S4'
_cod_database_code               7050840
Synthesis and structure of phases containing [Ni~3~P~3~S~12~]~3~^-^ crown-shaped trimers
Bujoli-Doeuff, Martine; Coste, Servane; Evain, Michel; Brec, Raymond; Massiot, Dominique; Jobic, Stéphane; New Journal of Chemistry 26 (2002) 910–914; doi:10.1039/b200703g

data_7050841
_publ_section_title
;
 Synthesis and structure of phases containing [Ni~3~P~3~S~12~]~3~^-^
 crown-shaped trimers
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              910
_journal_page_last               914
_journal_paper_doi               10.1039/b200703g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C45 H94 K2 N5 Ni3 O12 P3 S12'
_chemical_formula_weight         1629.2
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.296(2)
_cell_length_b                   29.174(2)
_cell_length_c                   13.5323(14)
_cell_volume                     7222.9(12)
_exptl_crystal_density_diffrn    1.498
_cod_original_formula_sum        'K2 C45 H94 N5 Ni3 P3 S12 O12'
_cod_database_code               7050841
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-03
;
Supramolecular assemblies from uranyl ion complexes of hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
Thuery, Pierre; Masci, B.; Nierlich, M.; New Journal of Chemistry  (2002) –; doi:

data_7050842
_publ_section_title
;
Supramolecular assemblies from uranyl ion complexes of
hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C54 H82 N2 O14 U'
_chemical_formula_weight         1221.25
_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                66.410(2)
_cell_angle_beta                 79.842(2)
_cell_angle_gamma                79.466(2)
_cell_formula_units_Z            4
_cell_length_a                   14.3837(6)
_cell_length_b                   20.2772(6)
_cell_length_c                   21.5187(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5617.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.444
_cod_database_code               7050842
Supramolecular assemblies from uranyl ion complexes of hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
Thuery, Pierre; Masci, B.; Nierlich, M.; New Journal of Chemistry  (2002) –; doi:

data_7050843
_publ_section_title
;
Supramolecular assemblies from uranyl ion complexes of
hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C91 H134 N2 O24 U2'
_chemical_formula_weight         2116.06
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.062(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4667(7)
_cell_length_b                   39.338(2)
_cell_length_c                   18.4026(14)
_cell_measurement_temperature    100(2)
_cell_volume                     9734.9(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.444
_refine_diff_density_rms         0.143
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7050843