Tetrakis(3-methylpyridine)-1κ<i>N</i>,2κ<i>N</i>,3κ<i>N</i>,4κ<i>N</i>-bis(μ~4~-pentathio)-1:2κ^2^<i>S</i>^1^,2κ<i>S</i>^4^,3κ<i>S</i>^2^,3:4κ^2^<i>S</i>^5^;1κ<i>S</i>^4'^,1:3κ^2^<i>S</i>^1'^,2:4κ^2^<i>S</i>^5'^,4κ<i>S</i>^2'^-tetracopper(I) Bis(3-methylpyridine) Solvate
Li, H.; Sheng, T.; Huang, Q.; Wu, X.; Acta Crystallographica Section C 52 (1996) 887–889; doi:10.1107/S0108270195011462

data_2004776
_publ_section_title
;Tetrakis(3-methylpyridine)-1\k<i>N</i>,2\k<i>N</i>,3\k<i>N</i>,4\k<i>N</i>-bis(\m~4~-pentathio)-1:2\k^2^<i>S</i>^1^,2\k<i>S</i>^4^,3\k<i>S</i>^2^,3:4\k^2^<i>S</i>^5^;1\k<i>S</i>^4'^,1:3\k^2^<i>S</i>^1'^,2:4\k^2^<i>S</i>^5'^,4\k<i>S</i>^2'^-tetracopper(I)
 Bis(3-methylpyridine) Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              887
_journal_page_last               889
_journal_paper_doi               10.1107/S0108270195011462
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu4 (S5)2 (C6 H7 N1)4], 2C6 H7 N1'
_chemical_formula_moiety         'C24 H28 Cu4 N4 S10 , 2C6 H7 N'
_chemical_formula_sum            'C36 H42 Cu4 N6 S10'
_chemical_formula_weight         1133.58
_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'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 126.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.395(8)
_cell_length_b                   10.804(3)
_cell_length_c                   19.201(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     4566(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5944
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3030
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)^2^ + (0.020F~o~)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3030
_reflns_number_total             5756
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1046.cif
_cod_data_source_block           kh1046a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)^2^ +
(0.020F~o~)^2^ + 1]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~)^2^ + (0.020F~o~)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4565.8
_cod_database_code               2004776