LMucko/crystallography-open-database huggingface dataset:
Diruthenium(II,III) Carboxylate Compounds: Existence of both Polymeric and Ionic Forms in Solution and Solid State
M. Carmen Barral; Reyes Jiménez-Aparicio; José L. Priego; Elia C. Royer; Francisco A. Urbanos; Ulises Amador; Inorganic Chemistry 37 (1998) 1413–1416; doi:10.1021/ic9708024

data_4322699
_publ_contact_author_address
; Dipartimento di Chimica Generale ed Inorganica,
  Chimica Analitica, Chimica Fisica
  Universit\`a degli Studi di Parma
  Viale delle Scienze 78
  I-43100 Parma
  Italy
;
_publ_contact_author_email       nardelli@ipruniv.cce.unipr.it
_publ_contact_author_fax         '[01039]521 905 557'
_publ_contact_author_name        'Prof. Mario Nardelli'
_publ_contact_author_phone       '[01039]521 905 433'
_publ_section_title
;
 Diruthenium(II,III) Carboxylate Compounds: Existence of both Polymeric
 and Ionic Forms in Solution and Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1413
_journal_page_last               1416
_journal_paper_doi               10.1021/ic9708024
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        ?
_chemical_formula_sum            'C32 H60 Cl2 O26 Ru4'
_chemical_formula_weight         1336.00
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           PARSTCIF
_cell_angle_alpha                64.48(4)
_cell_angle_beta                 101.34(4)
_cell_angle_gamma                92.91(5)
_cell_formula_units_Z            2.00
_cell_length_a                   13.826(5)
_cell_length_b                   14.116(2)
_cell_length_c                   14.636(2)
_cell_volume                     2525.6(14)
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_reduction_process ?
_exptl_absorpt_coefficient_mu    1.3594
_exptl_crystal_density_diffrn    1.7568
_exptl_crystal_description       ?
_exptl_crystal_F_000             1340.0
_cod_data_source_file            ic9708024.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-17
;
_cod_original_cell_volume        2526.(1)
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_original_formula_sum        'Ru4 Cl2 O26 C32 H60 '
_cod_database_code               4322699
One-pot catalytic enantio- and diastereoselective syntheses of anti-, syn-cis-disubstituted, and syn-vinyl cyclopropyl alcohols.
Kim, Hun Young; Salvi, Luca; Carroll, Patrick J.; Walsh, Patrick J.; Journal of the American Chemical Society 132 (2010) 402–412; doi:10.1021/ja907781t

data_4101711
_publ_section_title
;
 One-pot catalytic enantio- and diastereoselective syntheses of anti-,
 syn-cis-disubstituted, and syn-vinyl cyclopropyl alcohols.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              402
_journal_page_last               412
_journal_paper_doi               10.1021/ja907781t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C26 H28 O4'
_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'
_audit_creation_method           CrystMol_Export
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3122(7)
_cell_length_b                   12.153(1)
_cell_length_c                   28.515(3)
_cell_volume                     2187.4(4)
_cod_data_source_file            ja907781t_si_001.cif
_cod_data_source_block           cyclopropane.ci
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4101711
_entry_id                        cyclopropane.ci
The role of brookite in mechanical activation of anatase-to-rutile transformation of nanocrystalline TiO2: An XRD and Raman spectroscopy investigation
Rezaee, Masih; Mousavi Khoie, Seyyed Mohammad; Liu, Kun Hua; CrystEngComm 13 (2011) 5055–; doi:10.1039/c1ce05185g

data_7206075
_publ_section_title
;
 The role of brookite in mechanical activation of anatase-to-rutile
 transformation of nanocrystalline TiO2: An XRD and Raman spectroscopy
 investigation
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5055
_journal_paper_doi               10.1039/c1ce05185g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_structural     'Ti O2'
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_chemical_name_systematic        'Titanium oxide'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_audit_update_record
;
2011-02-06 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7850
_cell_length_b                   3.7850
_cell_length_c                   9.5196
_cell_measurement_temperature    298
_cell_volume                     136.380
_computing_cell_refinement       MAUD
_computing_data_collection       X'Pert
_computing_data_reduction        MAUD
_computing_publication_material  publCIF
_computing_structure_refinement  MAUD
_computing_structure_solution    MAUD
_diffrn_measurement_device_type  'GBC MMA X-ray diffractometer'
_diffrn_radiation_source         'Cu K\a'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_reflns_theta_max         50
_cod_data_source_file            400a_anatase_.txt
_cod_data_source_block           11A
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_database_code               7206075
Dithiacrown Ether Substituted Porphyrazines: Synthesis, Single-Crystal Structure, and Control of Aggregation in Solution by Complexation of Transition-Metal Ions
Cornelus F. van Nostrum; Franciscus B. G. Benneker; Hugo Brussaard; Huub Kooijman; Nora Veldman; Anthony L. Spek; Joop Schoonman; Martinus C. Feiters; Roeland J. M. Nolte; Inorganic Chemistry 35 (1996) 959–969; doi:10.1021/ic950704n

data_4323780
_publ_section_title
;
 Dithiacrown Ether Substituted Porphyrazines: Synthesis, Single-Crystal
 Structure, and Control of Aggregation in Solution by Complexation of
 Transition-Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              959
_journal_page_last               969
_journal_paper_doi               10.1021/ic950704n
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C14 H20 N2 O4 S2'
_chemical_formula_weight         344.46
_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                 108.898(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9310(13)
_cell_length_b                   19.383(3)
_cell_length_c                   8.6976(14)
_cell_volume                     1743.5(5)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.32
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             728
_refine_diff_density_max         0.000
_refine_diff_density_min         0.000
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_goodness_of_fit_all   0.000
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_obs          0.0000
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_wR_factor_all         0.0000
_reflns_number_observed          0
_reflns_number_total             0
_cod_data_source_file            ic950704n_1.cif
_cod_data_source_block           S821A
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C14 H20 N2 O4 S2'
_cod_database_code               4323780
Monodentate σ-N and Bidentate σ-N,σ-N' Coordination of 1,1-Bis((N-p-tolylimino)diphenylphosphoranyl)ethane, CHCH3(PPh2NC6H4-4-CH3)2, to Platinum(II)
Mandy W. Avis; Cornelis J. Elsevier; Nora Veldman; Huub Kooijman; Anthony L. Spek; Inorganic Chemistry 35 (1996) 1518–1528; doi:10.1021/ic950748w

data_4323789
_publ_section_title
;
 Monodentate \s-N and Bidentate \s-N,\s-N' Coordination of
 1,1-Bis((N-p-tolylimino)diphenylphosphoranyl)ethane,
 CHCH3(PPh2NC6H4-4-CH3)2, to Platinum(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1518
_journal_page_last               1528
_journal_paper_doi               10.1021/ic950748w
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C40 H38 N2 P2'
_chemical_formula_weight         608.70
_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                 105.069(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9591(5)
_cell_length_b                   19.1961(12)
_cell_length_c                   21.9740(9)
_cell_volume                     3649.1(3)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.29
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1288
_refine_diff_density_max         0.000
_refine_diff_density_min         0.000
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_goodness_of_fit_all   0.000
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_obs          0.0000
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_obs         0.0000
_reflns_number_observed          0
_reflns_number_total             0
_cod_data_source_file            ic950748w_1.cif
_cod_data_source_block           s806a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C40 H38 N2 P2 '
_cod_database_code               4323789
Monomeric Bis(η2-alkyne)copper(I) and -silver(I) Halides, Pseudohalides, and Arenethiolates
Maurits D. Janssen; Mathias Herres; Laszló Zsolnai; Anthony L. Spek; David M. Grove; Heinrich Lang; Gerard van Koten; Inorganic Chemistry 35 (1996) 2476–2483; doi:10.1021/ic950710j

data_4323799
_publ_section_title
;
 Monomeric Bis(\h2-alkyne)copper(I) and -silver(I) Halides, Pseudohalides,
 and Arenethiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2476
_journal_page_last               2483
_journal_paper_doi               10.1021/ic950710j
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C27 H44 Cu F3 O3 S Si4 Ti'
_chemical_formula_weight         729.46
_chemical_name_systematic
;
 ?
;
_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                 133.623(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8547(7)
_cell_length_b                   21.3398(18)
_cell_length_c                   18.2787(10)
_cell_volume                     3629.7(6)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.04
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             1520
_refine_diff_density_max         0.000
_refine_diff_density_min         0.000
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_goodness_of_fit_all   0.000
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_obs          0.0000
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_obs         0.0000
_reflns_number_observed          0
_reflns_number_total             0
_cod_data_source_file            ic950710j_1.cif
_cod_data_source_block           s726b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C27 H44 Cu F3 O3 S Si4 Ti'
_cod_database_code               4323799
A Binuclear Chloroferrate Anion with Octahedral Metal Coordination: Octachloro(μ-oxalato)diferrate(III), [(FeCl4)2(μ-C2O4)]4-
Michael Feist; Sergei Troyanov; Erhard Kemnitz; Inorganic Chemistry 35 (1996) 3067–3068; doi:10.1021/ic9513043

data_4323813
_publ_section_title
;
 A Binuclear Chloroferrate Anion with Octahedral Metal Coordination:
 Octachloro(\m-oxalato)diferrate(III), [(FeCl4)2(\m-C2O4)]4-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3067
_journal_page_last               3068
_journal_paper_doi               10.1021/ic9513043
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C14 H32 Cl8 Fe2 N4 O6'
_chemical_formula_weight         747.80
_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                78.37(3)
_cell_angle_beta                 73.04(3)
_cell_angle_gamma                89.24(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3640(10)
_cell_length_b                   9.038(2)
_cell_length_c                   11.408(2)
_cell_measurement_temperature    293(2)
_cell_volume                     710.5(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.810
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.385
_refine_ls_extinction_coef       0.029(3)
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_obs          0.0296
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.0847
_refine_ls_wR_factor_obs         0.0789
_reflns_number_total             2911
_cod_data_source_file            ic9513043.cif
_cod_data_source_block           (C6H14N2)2[Cl4Fe(C2O4)FeCl4]*2H2O
_cod_original_cell_volume        710.5(2)
_cod_original_formula_sum        'C14 H32 Cl8 Fe2 N4 O6 '
_cod_database_code               4323813
Copper(I) Arenethiolates with Intramolecular Coordination and the Formation of Mixed Organo(arenethiolato)copper(I) Aggregates. X-ray Structures of Trimeric [Cu(SC6H4NMe2-2)]3, Nonameric [Cu(S-1-C10H6NMe2-8)]9, and Hexanuclear [Cu3(S-1-C10H6NMe2-8)2(C\τbCtBu)]2
Maurits D. Janssen; Johannes G. Donkervoort; Sofia B. van Berlekom; Anthony L. Spek; David M. Grove; Gerard van Koten; Inorganic Chemistry 35 (1996) 4752–4763; doi:10.1021/ic951664q

data_4323869
_publ_section_title
;
 Copper(I) Arenethiolates with Intramolecular Coordination and the
 Formation of Mixed Organo(arenethiolato)copper(I) Aggregates. X-ray
 Structures of Trimeric [Cu(SC6H4NMe2-2)]3, Nonameric
 [Cu(S-1-C10H6NMe2-8)]9, and Hexanuclear
 [Cu3(S-1-C10H6NMe2-8)2(C\\tbCtBu)]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4752
_journal_page_last               4763
_journal_paper_doi               10.1021/ic951664q
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C24 H30 Cu3 N3 S3'
_chemical_formula_weight         647.36
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.2325(7)
_cell_length_b                   18.2325(7)
_cell_length_c                   6.8410(4)
_cell_volume                     1969.44(16)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.66
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             990
_refine_diff_density_max         0.000
_refine_diff_density_min         0.000
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_goodness_of_fit_all   0.000
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_obs          0.0000
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_obs         0.0000
_reflns_number_observed          0
_reflns_number_total             0
_cod_data_source_file            ic951664q_1.cif
_cod_data_source_block           '[cusc6'
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        ' C24 H30 Cu3 N3 S3'
_cod_database_code               4323869
Copper(I) Arenethiolates with Intramolecular Coordination and the Formation of Mixed Organo(arenethiolato)copper(I) Aggregates. X-ray Structures of Trimeric [Cu(SC6H4NMe2-2)]3, Nonameric [Cu(S-1-C10H6NMe2-8)]9, and Hexanuclear [Cu3(S-1-C10H6NMe2-8)2(C\τbCtBu)]2
Maurits D. Janssen; Johannes G. Donkervoort; Sofia B. van Berlekom; Anthony L. Spek; David M. Grove; Gerard van Koten; Inorganic Chemistry 35 (1996) 4752–4763; doi:10.1021/ic951664q

data_4323871
_publ_section_title
;
 Copper(I) Arenethiolates with Intramolecular Coordination and the
 Formation of Mixed Organo(arenethiolato)copper(I) Aggregates. X-ray
 Structures of Trimeric [Cu(SC6H4NMe2-2)]3, Nonameric
 [Cu(S-1-C10H6NMe2-8)]9, and Hexanuclear
 [Cu3(S-1-C10H6NMe2-8)2(C\\tbCtBu)]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4752
_journal_page_last               4763
_journal_paper_doi               10.1021/ic951664q
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C60 H66 Cu6 N4 S4'
_chemical_formula_weight         1352.75
_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                 108.326(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9839(5)
_cell_length_b                   12.9391(8)
_cell_length_c                   18.9482(7)
_cell_volume                     2789.1(2)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.44
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1384
_refine_diff_density_max         0.000
_refine_diff_density_min         0.000
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_goodness_of_fit_all   0.000
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_obs          0.0000
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_obs         0.0000
_reflns_number_observed          0
_reflns_number_total             0
_cod_data_source_file            ic951664q_3.cif
_cod_data_source_block           s885a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C60 H66 Cu6 N4 S4'
_cod_database_code               4323871