Bis(tetraethylammonium) μ-tetrathiomolybdenio(VI)-κ^4^<i>S</i>,<i>S</i>':<i>S</i>'':<i>S</i>'''-bis[(4-hydroxybenzenethiolato-κ<i>S</i>)cuprate(I)]
Li, Zhi-Hua; Du, Shao-Wu; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m929–m930; doi:10.1107/S1600536807007611

data_2212806
_publ_section_title
;Bis(tetraethylammonium)
 \m-tetrathiomolybdenio(VI)-\k^4^<i>S</i>,<i>S</i>':<i>S</i>'':<i>S</i>'''-bis[(4-hydroxybenzenethiolato-\k<i>S</i>)cuprate(I)]
;
_journal_coeditor_code           CF2090
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m929
_journal_page_last               m930
_journal_paper_doi               10.1107/S1600536807007611
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C8 H20 N)2 [Cu2 Mo S4 (C5 H5 O S)2]'
_chemical_formula_moiety         '2C8 H20 N +, C12 H10 Cu2 Mo O2 S6 2-'
_chemical_formula_sum            'C28 H50 Cu2 Mo N2 O2 S6'
_chemical_formula_weight         862.08
_chemical_name_systematic
;
Bis(tetraethylammonium) \m-tetrathiomolybdenio(VI)-\k^4^S,S':S'':S''''-
bis[(4-hydroxybenzenethiolato-\kS)cuprate(I)]
;
_space_group_IT_number           120
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2499(6)
_cell_length_b                   15.2499
_cell_length_c                   32.0091(9)
_cell_measurement_reflns_used    8554
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7444.0(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku Mercury diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            27546
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson; 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details 'Flack (1983), with 1947 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4244
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.017
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.044
_reflns_number_gt                4180
_reflns_number_total             4244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212806
_cod_database_fobs_code          2212806