LMucko/crystallography-open-database huggingface dataset:
'Syntheses, Crystal Structures and Magnetic Properties of Nitronyl Nitroxide Triradicals Composed of Ground-State Singlet Biradicals and Monoradicals: Molecular Spin Clusters in the Crystal'
Tomoaki Ise; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Chemistry of Materials  (2005) –; doi:10.1021/cm050558b

data_4000603
_publ_section_title
;
'Syntheses, Crystal Structures and Magnetic Properties of Nitronyl
 Nitroxide Triradicals Composed of Ground-State Singlet Biradicals and
 Monoradicals: Molecular Spin Clusters in the Crystal'
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050558b
_journal_year                    2005
_chemical_formula_moiety         'C37 H51 N6 O10'
_chemical_formula_sum            'C37 H51 N6 O10'
_chemical_formula_weight         739.84
_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                 96.092(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6802(9)
_cell_length_b                   10.3712(4)
_cell_length_c                   21.5650(10)
_cell_measurement_temperature    143.1
_cell_volume                     3931.9(3)
_exptl_crystal_density_diffrn    1.250
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000603
Crystal chemistry and microwave dielectric properties of Ba~3~MNb~2-x~Sb~x~O~9~ (M = Mg, Ni, Zn)
Lufaso, Michael W.; Hopkins, Elizabeth; Bell, Steven M.; Llobet, Anna; Chemistry of Materials 17 (2005) 4250–4255; doi:10.1021/cm050631y

data_4000604
_publ_section_title
;
 Crystal chemistry and microwave dielectric properties of
 Ba~3~MNb~2-x~Sb~x~O~9~ (M = Mg, Ni, Zn)
;
_journal_coden_ASTM              CMATEX
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4250
_journal_page_last               4255
_journal_paper_doi               10.1021/cm050631y
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'Ba3 Mg O9 Sb2'
_chemical_formula_weight         823.79
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.84414(19)
_cell_length_b                   5.84414
_cell_length_c                   14.4089(6)
_cell_volume                     426.189(35)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (92 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000604
Crystal chemistry and microwave dielectric properties of Ba~3~MNb~2-x~Sb~x~O~9~ (M = Mg, Ni, Zn)
Lufaso, Michael W.; Hopkins, Elizabeth; Bell, Steven M.; Llobet, Anna; Chemistry of Materials 17 (2005) 4250–4255; doi:10.1021/cm050631y

data_4000605
_publ_section_title
;
 Crystal chemistry and microwave dielectric properties of
 Ba~3~MNb~2-x~Sb~x~O~9~ (M = Mg, Ni, Zn)
;
_journal_coden_ASTM              CMATEX
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4250
_journal_page_last               4255
_journal_paper_doi               10.1021/cm050631y
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'Ba3 O9 Sb2 Zn'
_chemical_formula_weight         864.86
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.85382(10)
_cell_length_b                   5.85382
_cell_length_c                   14.44977(31)
_cell_volume                     428.816(18)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (92 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000605
Azidoformamidinium and Guanidinium 5,5'-Azotetrazolate Salts
Hiskey, Michael A.; Hammerl, Anton; Holl, Gerhard; Klapötke, Thomas M.; Polborn, Kurt; Stierstorfer, Jörg; Weigand, Jan J.; Chemistry of Materials  (2005) –; doi:10.1021/cm050684f

data_4000606
_publ_section_title
;
Azidoformamidinium and Guanidinium
5,5'-Azotetrazolate Salts
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050684f
_journal_year                    2005
_chemical_formula_sum            'C4 H16 N18 O'
_chemical_formula_weight         332.35
_chemical_name_common            'Diaminoguanidinium azotetrazolate monohydrate'
_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                 108.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.421(4)
_cell_length_b                   3.7296(7)
_cell_length_c                   20.570(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1415.9(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.559
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000606
Azidoformamidinium and Guanidinium 5,5'-Azotetrazolate Salts
Hiskey, Michael A.; Hammerl, Anton; Holl, Gerhard; Klapötke, Thomas M.; Polborn, Kurt; Stierstorfer, Jörg; Weigand, Jan J.; Chemistry of Materials  (2005) –; doi:10.1021/cm050684f

data_4000607
_publ_section_title
;
Azidoformamidinium and Guanidinium
5,5'-Azotetrazolate Salts
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050684f
_journal_year                    2005
_chemical_formula_moiety         'C2 N10,  2 (C H4 N5)'
_chemical_formula_sum            'C4 H8 N20'
_chemical_formula_weight         336.30
_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                 90.158(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.928(2)
_cell_length_b                   6.9088(8)
_cell_length_c                   10.0255(19)
_cell_measurement_temperature    295(2)
_cell_volume                     687.6(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.624
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000607
; Chemistry of Materials  (2005) –; doi:10.1021/cm050739d

data_4000608
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050739d
_journal_year                    2005
_chemical_formula_moiety         'C4 H8 Ag N2 O3.50'
_chemical_formula_sum            'C4 H8 Ag N2 O3.5'
_chemical_formula_weight         247.99
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1981(7)
_cell_length_b                   11.9620(12)
_cell_length_c                   17.4481(18)
_cell_measurement_temperature    298(2)
_cell_volume                     1502.3(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.193
_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        'C4 H8 Ag N2 O3.50'
_cod_database_code               4000608
; Chemistry of Materials  (2005) –; doi:10.1021/cm050739d

data_4000609
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050739d
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 Ag N2 O'
_chemical_formula_sum            'C4 H3 Ag N2 O'
_chemical_formula_weight         202.95
_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                 117.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5756(4)
_cell_length_b                   5.4207(2)
_cell_length_c                   12.5711(6)
_cell_measurement_temperature    298
_cell_volume                     457.9(1)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.944
_pd_proc_ls_prof_R_factor        0.091
_pd_proc_ls_prof_wR_factor       0.118
_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               4000609
; Chemistry of Materials  (2005) –; doi:10.1021/cm050739d

data_4000610
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050739d
_journal_year                    2005
_chemical_formula_moiety         'C4 H5 Ag N4 O3'
_chemical_formula_sum            'C4 H5 Ag N4 O3'
_chemical_formula_weight         264.98
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.9772(7)
_cell_length_b                   39.3924(15)
_cell_length_c                   3.5390(1)
_cell_measurement_temperature    298
_cell_volume                     2785.4(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.528
_pd_proc_ls_prof_R_factor        0.086
_pd_proc_ls_prof_wR_factor       0.109
_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               4000610
; Chemistry of Materials  (2005) –; doi:10.1021/cm050739d

data_4000611
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050739d
_journal_year                    2005
_chemical_formula_moiety         'C4 H2 Ag N3 O3'
_chemical_formula_sum            'C4 H2 Ag N3 O3'
_chemical_formula_weight         247.95
_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
_cell_angle_beta                 93.333(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6054(2)
_cell_length_b                   8.3407(3)
_cell_length_c                   13.7479(6)
_cell_measurement_temperature    298
_cell_volume                     641.7(1)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.569
_pd_proc_ls_prof_R_factor        0.074
_pd_proc_ls_prof_wR_factor       0.094
_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'
_cod_database_code               4000611
; Chemistry of Materials  (2005) –; doi:10.1021/cm050787y

data_4000612
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050787y
_journal_year                    2005
_chemical_formula_sum            'Ba7 Se13 Sn3'
_chemical_formula_weight         2343.93
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7484(14)
_cell_length_b                   24.891(3)
_cell_length_c                   9.2115(10)
_cell_measurement_temperature    298(2)
_cell_volume                     2923.0(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    5.326
_cod_database_code               4000612
; Chemistry of Materials  (2005) –; doi:10.1021/cm050787y

data_4000613
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050787y
_journal_year                    2005
_chemical_formula_sum            'Ba7 Se10.76 Sn3 Te2.24'
_chemical_formula_weight         2453.13
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9596(6)
_cell_length_b                   25.2417(11)
_cell_length_c                   9.2920(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3039.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.361
_cod_database_code               4000613
; Chemistry of Materials  (2005) –; doi:10.1021/cm050787y

data_4000614
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050787y
_journal_year                    2005
_chemical_formula_sum            'Ba7 Se11.24 Sn3 Te1.75'
_chemical_formula_weight         2429.29
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9244(6)
_cell_length_b                   25.1831(12)
_cell_length_c                   9.2746(4)
_cell_measurement_temperature    298(2)
_cell_volume                     3018.7(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    5.345
_cod_database_code               4000614
; Chemistry of Materials  (2005) –; doi:10.1021/cm050787y

data_4000615
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050787y
_journal_year                    2005
_chemical_formula_sum            'Ba7 Se11.9 Sn3 Te1.1'
_chemical_formula_weight         2397.43
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.845(3)
_cell_length_b                   25.098(6)
_cell_length_c                   9.2421(15)
_cell_measurement_temperature    298(2)
_cell_volume                     2979.6(11)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    5.344
_cod_original_formula_sum        'Ba7 Se11.90 Sn3 Te1.10'
_cod_database_code               4000615
; Chemistry of Materials  (2005) –; doi:10.1021/cm050803r

data_4000616
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050803r
_journal_year                    2005
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30
_chemical_name_common            exo-Ph-pyrrole
_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                 95.1000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3338(7)
_cell_length_b                   10.0713(8)
_cell_length_c                   14.1923(11)
_cell_measurement_temperature    193(2)
_cell_volume                     1328.84(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.391
_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               4000616
; Chemistry of Materials  (2005) –; doi:10.1021/cm050929o

data_4000619
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050929o
_journal_year                    2005
_chemical_formula_sum            'C15 H13 N O4'
_chemical_formula_weight         271.26
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.209(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7390(17)
_cell_length_b                   7.0271(5)
_cell_length_c                   6.0959(7)
_cell_measurement_temperature    293(2)
_cell_volume                     623.23(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.446
_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 c'
_cod_database_code               4000619
; Chemistry of Materials  (2005) –; doi:10.1021/cm050929o

data_4000620
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050929o
_journal_year                    2005
_chemical_formula_sum            'C20 H26 N2 O'
_chemical_formula_weight         310.43
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.002(2)
_cell_length_b                   16.002(2)
_cell_length_c                   6.0400(12)
_cell_measurement_temperature    173(2)
_cell_volume                     1339.4(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.155
_cod_database_code               4000620
Synthesis and structure of a calcium polyphosphate with a unique criss-cross arrangement of helical phosphate chains
; Chemistry of Materials  (2005) –; doi:10.1021/cm050984x

data_4000621
_publ_section_title
;
Synthesis and structure of a calcium polyphosphate
with a unique criss-cross arrangement of helical phosphate chains
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050984x
_journal_year                    2005
_chemical_formula_moiety         'Ca, 2(O3 P1)'
_chemical_formula_sum            'Ca O6 P2'
_chemical_formula_weight         198.02
_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                 93.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5669(2)
_cell_length_b                   9.5023(2)
_cell_length_c                   10.3717(3)
_cell_measurement_temperature    296(2)
_cell_volume                     941.13(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.795
_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               4000621
Synthesis and structure of a calcium polyphosphate with a unique criss-cross arrangement of helical phosphate chains
; Chemistry of Materials  (2005) –; doi:10.1021/cm051175g

data_4000622
_publ_section_title
;
Synthesis and structure of a calcium polyphosphate
with a unique criss-cross arrangement of helical phosphate chains
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051175g
_journal_year                    2005
_chemical_formula_sum            'C22 H54 Cu4 P2 S4'
_chemical_formula_weight         762.99
_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                 111.538(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.086(2)
_cell_length_b                   17.585(5)
_cell_length_c                   10.811(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1783.5(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.421
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000622