Bis(acetonitrile-κ<i>N</i>)bis[hydridotris(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)borato]di-μ~3~-sulfido-tetra-μ~2~-sulfido-di-μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-tetracopper(I)ditungsten(VI)
Lü, Xue; Ren, Zhi-Gang; Zheng, Ai-Xia; Zhang, Liang; Lang, Jian-Ping; Acta Crystallographica Section C 67 (2011) m241–m244; doi:10.1107/S0108270111022347

data_2018165
_publ_section_title
;
 Bis(acetonitrile-\k<i>N</i>)bis[hydridotris(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)borato]di-\m~3~-sulfido-tetra-\m~2~-sulfido-di-\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>-tetracopper(I)ditungsten(VI)
;
_journal_coeditor_code           YF3004
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m241
_journal_page_last               m244
_journal_paper_doi               10.1107/S0108270111022347
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu4 W2 (C15 H22 B N6)2 (N C S)2 S6 (C2 H3 N)2]'
_chemical_formula_moiety         'C36 H50 B2 Cu4 N16 S8 W2'
_chemical_formula_sum            'C36 H50 B2 Cu4 N16 S8 W2'
_chemical_formula_weight         1606.88
_chemical_name_systematic
;
Bis(acetonitrile-\k<i>N</i>)bis[hydridotris(3,5-dimethylpyrazol-1-yl-
\k<i>N</i>^2^)borato]di-\m~3~-sulfido-tetra-\m~2~-sulfido-di-\m~2~-
thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>-
tetracopper(I)ditungsten(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.21(3)
_cell_angle_beta                 93.73(3)
_cell_angle_gamma                112.33(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3349(19)
_cell_length_b                   9.954(2)
_cell_length_c                   15.547(3)
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.3237
_cell_volume                     1330.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12835
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.235
_exptl_absorpt_correction_T_max  0.5216
_exptl_absorpt_correction_T_min  0.4170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                5024
_reflns_number_total             5976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3004.cif
_cod_data_source_block           I
_cod_database_code               2018165
_cod_database_fobs_code          2018165