LMucko/crystallography-open-database huggingface dataset:
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~) ~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
Euler, H.; Barbier, B.; Klumpp, S.; Kirfel, A.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 473–476; doi:

data_8101393
_publ_section_title
;
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~)
~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               476
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Rb2 [Mg (H2 O)6](S O4)2'
_chemical_formula_sum            'H12 Mg O14 Rb2 S2'
_chemical_formula_weight         495.47
_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                90.00
_cell_angle_beta                 105.982(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.226(2)
_cell_length_b                   12.472(2)
_cell_length_c                   6.217(2)
_cell_measurement_temperature    293(2)
_cell_volume                     687.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.393
_refine_ls_R_factor_obs          0.0221
_refine_ls_wR_factor_obs         0.0430
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8101393
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~) ~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
Euler, H.; Barbier, B.; Klumpp, S.; Kirfel, A.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 473–476; doi:

data_8101394
_publ_section_title
;
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~)
~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               476
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Rb2 [Mn (H2 O)6](S O4)2'
_chemical_formula_sum            'H12 Mn O14 Rb2 S2'
_chemical_formula_weight         526.10
_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                90.00
_cell_angle_beta                 105.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.282(2)
_cell_length_b                   12.600(2)
_cell_length_c                   6.254(2)
_cell_measurement_temperature    293(2)
_cell_volume                     703.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.484
_refine_ls_R_factor_obs          0.0180
_refine_ls_wR_factor_obs         0.0364
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8101394
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~) ~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
Euler, H.; Barbier, B.; Klumpp, S.; Kirfel, A.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 473–476; doi:

data_8101395
_publ_section_title
;
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~)
~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               476
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Rb2 [Fe (H2 O)6](S O4)2'
_chemical_formula_sum            'Fe H12 O14 Rb2 S2'
_chemical_formula_weight         527.01
_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                90.00
_cell_angle_beta                 105.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.224(2)
_cell_length_b                   12.510(3)
_cell_length_c                   6.2551(10)
_cell_measurement_temperature    293(2)
_cell_volume                     694.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.519
_refine_ls_R_factor_obs          0.0215
_refine_ls_wR_factor_obs         0.0478
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'H12 Fe O14 Rb2 S2'
_cod_database_code               8101395
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~) ~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
Euler, H.; Barbier, B.; Klumpp, S.; Kirfel, A.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 473–476; doi:

data_8101396
_publ_section_title
;
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~)
~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               476
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Rb2[Co(H2 O)6](S O4)2'
_chemical_formula_sum            'Co H12 O14 Rb2 S2'
_chemical_formula_weight         530.09
_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                90.00
_cell_angle_beta                 106.041(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.197(2)
_cell_length_b                   12.446(2)
_cell_length_c                   6.2364(10)
_cell_measurement_temperature    293(2)
_cell_volume                     686.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.566
_refine_ls_R_factor_obs          0.0178
_refine_ls_wR_factor_obs         0.0374
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'H12 Co O14 Rb2 S2'
_cod_database_code               8101396
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~) ~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
Euler, H.; Barbier, B.; Klumpp, S.; Kirfel, A.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 473–476; doi:

data_8101397
_publ_section_title
;
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~)
~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               476
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Rb2[Ni(H2 O)6](S O4)2'
_chemical_formula_sum            'H12 Ni O14 Rb2 S2'
_chemical_formula_weight         529.87
_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                90.00
_cell_angle_beta                 106.06
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.131
_cell_length_b                   12.410
_cell_length_c                   6.221
_cell_measurement_temperature    293(2)
_cell_volume                     677.5
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.597
_refine_ls_R_factor_obs          0.0174
_refine_ls_wR_factor_obs         0.0404
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8101397
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~) ~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
Euler, H.; Barbier, B.; Klumpp, S.; Kirfel, A.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 473–476; doi:

data_8101398
_publ_section_title
;
Crystal structure of Tutton's salts, Rb~2~[M^II^(H~2~O)~6~](SO~4~)
~2~, M^II^ = Mg, Mn, Fe, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               476
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Rb2[Zn(H2 O)6](S O4)2'
_chemical_formula_sum            'H12 O14 Rb2 S2 Zn'
_chemical_formula_weight         536.53
_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                90.00
_cell_angle_beta                 105.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.179(3)
_cell_length_b                   12.441(4)
_cell_length_c                   6.239(2)
_cell_measurement_temperature    293(2)
_cell_volume                     685.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.601
_refine_ls_R_factor_obs          0.0175
_refine_ls_wR_factor_obs         0.0393
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8101398
Refinement of the crystal structure of diholmium trinickel hexaboride, Ho~2~Ni~3~B~6~
Geupel, Sandra; Zahn, Gernot; Paufler, Peter; Graw, Gerald; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 477–478; doi:10.1515/ncrs-2000-0409

data_8101399
_publ_section_title
;
 Refinement of the crystal structure of diholmium trinickel hexaboride,
 Ho~2~Ni~3~B~6~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_paper_doi               10.1515/ncrs-2000-0409
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Ho2 Ni3 B6'
_chemical_formula_sum            'B6 Ho2 Ni3'
_chemical_formula_weight         570.85
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6865(9)
_cell_length_b                   8.6679(9)
_cell_length_c                   3.4742(4)
_cell_measurement_temperature    300(2)
_cell_volume                     231.47(4)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    8.190
_reflns_d_resolution_high        0.683
_reflns_d_resolution_low         5.755
_cod_database_code               8101399
Refinement of the crystal structure of holmium nickel borocarbide, HoNiBC
Geupel, Sandra; Zahn, Gernot; Paufler, Peter; Graw, Gerald; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 479–480; doi:10.1515/ncrs-2000-0410

data_8101400
_publ_section_title
;
 Refinement of the crystal structure of holmium nickel borocarbide,
 HoNiBC
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              479
_journal_page_last               480
_journal_paper_doi               10.1515/ncrs-2000-0410
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Ho Ni B C'
_chemical_formula_sum            'C B Ho Ni'
_chemical_formula_weight         246.46
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.5621(5)
_cell_length_b                   3.5621(5)
_cell_length_c                   7.5555(19)
_cell_measurement_temperature    300(2)
_cell_volume                     95.87(3)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    8.538
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'B1 C1 Ho1 Ni1'
_cod_database_code               8101400
Refinement of the crystal structure of holmium tetranickel boride, HoNi~4~B
Geupel, Sandra; Belger, Andre; Paufler, Peter; Graw, Gerald; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 481–482; doi:10.1515/ncrs-2000-0411

data_8101401
_publ_section_title
;
 Refinement of the crystal structure of holmium tetranickel boride,
 HoNi~4~B
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               482
_journal_paper_doi               10.1515/ncrs-2000-0411
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Ho1 Ni4 B1'
_chemical_formula_sum            'B Ho Ni4'
_chemical_formula_weight         410.50
_chemical_melting_point          1520
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.9696(4)
_cell_length_b                   4.9696(4)
_cell_length_c                   6.9419(5)
_cell_measurement_temperature    300(2)
_cell_volume                     148.475(19)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    9.181
_exptl_crystal_density_meas      9.13(1)
_pd_calc_method                  'Rietveld refinement'
_pd_proc_ls_prof_R_factor        0.072
_pd_proc_ls_prof_wR_expected     0.041
_pd_proc_ls_prof_wR_factor       0.099
_cod_original_formula_sum        'B1 Ho1 Ni4'
_cod_database_code               8101401
Crystal structure of 3,8-di-tert-butyl-4-methoxy-1-methyl-9,10- diphenylmethylidenedioxy)dibenzo[b,d]pyran-6-one, C~6~H[O~2~C(C~6~H~5~)~2~] (C~4~H~9~)COO(C~6~H)(CH~3~)(OCH~3~)(C~4~H~9~)
Peters, Karl; Peters, Eva-Maria; Pabst, Thomas; Bringmann, Gerhard; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 603–604; doi:

data_8101402
_publ_section_title
;
Crystal structure of 3,8-di-tert-butyl-4-methoxy-1-methyl-9,10-
diphenylmethylidenedioxy)dibenzo[b,d]pyran-6-one, C~6~H[O~2~C(C~6~H~5~)~2~]
(C~4~H~9~)COO(C~6~H)(CH~3~)(OCH~3~)(C~4~H~9~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              603
_journal_page_last               604
_journal_volume                  215
_journal_year                    2000
_chemical_formula_analytical     'C36 H36 O5'
_chemical_formula_structural
'C6 H[O2 C(C6 H5)2] (C4 H9) C O O(C6 H) (C H3) (O C H3)(C4 H9)'
_chemical_formula_sum            'C36 H36 O5'
_chemical_formula_weight         548.68
_chemical_melting_point          508
_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                72.022(6)
_cell_angle_beta                 73.190(6)
_cell_angle_gamma                73.099(7)
_cell_formula_units_Z            2
_cell_length_a                   10.7518(9)
_cell_length_b                   10.9501(9)
_cell_length_c                   14.372(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1502.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.213
_cod_database_code               8101402
Crystal structure of dimeric aqua(N-salicylidene-rac-alaninato-O,N, O')copper(II)–urea (1/1), C~11~H~15~CuN~3~O~5~
Warda, Salam A.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 77–78; doi:

data_8101403
_publ_section_title
;
Crystal structure of dimeric aqua(N-salicylidene-rac-alaninato-O,N,
O')copper(II)--urea (1/1), C~11~H~15~CuN~3~O~5~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               78
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '[(C10 H9 O3 N-Cu-O H2)*O C N2 H4]2'
_chemical_formula_sum            'C11 H15 Cu N3 O5'
_chemical_formula_weight         332.80
_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                93.096(17)
_cell_angle_beta                 97.968(19)
_cell_angle_gamma                106.367(18)
_cell_formula_units_Z            2
_cell_length_a                   7.6365(13)
_cell_length_b                   8.5086(12)
_cell_length_c                   10.7161(15)
_cell_measurement_temperature    193(2)
_cell_volume                     658.44(17)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.679
_refine_ls_R_factor_obs          0.0438
_refine_ls_wR_factor_obs         0.0774
_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 

Fixing typo in journal name, adding journal volume.

Antanas Vaitkus, 2014-02-05
;
_cod_database_code               8101403
Crystal structure of anilinium perchlorate, C~6~H~5~NH~3~^+^ClO~4~^‒^
Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Martin-Gil, J.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 85–86; doi:

data_8101404
_publ_section_title
;
Crystal structure of anilinium perchlorate, C~6~H~5~NH~3~^+^ClO~4~^--^
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              85
_journal_page_last               86
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C6 N H8 1+,Cl O4 1-'
_chemical_formula_sum            'C6 H8 Cl N O4'
_chemical_formula_weight         193.58
_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                   5.895(3)
_cell_length_b                   7.505(5)
_cell_length_c                   18.909(7)
_cell_measurement_temperature    293(2)
_cell_volume                     836.6(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.537
_refine_ls_R_factor_obs          0.0389
_refine_ls_wR_factor_obs         0.0916
_cod_database_code               8101404
Crystal structure of benzyltriethylammonium triiodo(triphenylphosphino) iron(II)‒dichloromethane(1.0/0.5), [C~13~H~22~N][FeI~3~P(C~6~H~5~) ~3~] · 0.5CH~2~Cl~2~
Kliß, Rainer; Hauptmann, Ralf; Henkel, Gerald; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 135–136; doi:

data_8101405
_publ_section_title
;
Crystal structure of benzyltriethylammonium triiodo(triphenylphosphino)
iron(II)--dichloromethane(1.0/0.5), [C~13~H~22~N][FeI~3~P(C~6~H~5~)
~3~] &#x00B7; 0.5CH~2~Cl~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               136
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety
;
[C~13~H~22~N][FeI~3~P(C~6~H~5~)~3~]^.^0.5 CH~2~Cl~2~
;
_chemical_formula_structural     '[C13H22N][FeI3P(C6H5)3]^.^0.5 CH2Cl2'
_chemical_formula_sum            'C31.5 H38 Cl Fe I3 N P'
_chemical_formula_weight         933.60
_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                 124.74
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.564(4)
_cell_length_b                   15.377(2)
_cell_length_c                   20.617(3)
_cell_measurement_temperature    150
_cell_volume                     6920.4(17)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.792
_refine_diff_density_rms         0.093
_refine_ls_R_factor_obs          0.0272
_refine_ls_wR_factor_obs         0.0656
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C31.50 H38 Cl Fe I3 N P'
_cod_database_code               8101405
Crystal structure of tetraethylammonium anti-bis(μ-cyclohexane- thiolato)-tetrakis(cyclohexanethiolato)diiron(II)‒tetrakismethanol, [(C~2~H~5~)~4~N]~2~[Fe~2~(SC~6~H~11~)~6~] · 4CH~3~OH
Hauptmann, Ralf; Lackmann, Jörg; Henkel, Gerald; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 132–134; doi:

data_8101406
_publ_section_title
;
Crystal structure of tetraethylammonium anti-bis(\m-cyclohexane-
thiolato)-tetrakis(cyclohexanethiolato)diiron(II)--tetrakismethanol, 
[(C~2~H~5~)~4~N]~2~[Fe~2~(SC~6~H~11~)~6~] &#x00B7; 4CH~3~OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              132
_journal_page_last               134
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety
'[(CH~3~)~4~N]~2~[Fe~2~(SC~6~H~11~)~6~]^.^4CH~3~OH'
_chemical_formula_structural     '[(C H3)4 N]2[Fe2(S C6 H11)6]^.^4C H3 O H'
_chemical_formula_sum            'C56 H122 Fe2 N2 O4 S6'
_chemical_formula_weight         1191.62
_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                 100.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.371(6)
_cell_length_b                   13.422(5)
_cell_length_c                   16.751(6)
_cell_measurement_temperature    150
_cell_volume                     3396(2)
_exptl_crystal_density_diffrn    1.165
_refine_ls_R_factor_obs          0.0692
_refine_ls_wR_factor_obs         0.1558
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101406