<i>catena</i>-Poly[[[[μ-bis(diphenylphosphino)amine-κ^2^<i>P</i>:<i>P</i>']bis[acetonitrilecopper(I)]]-μ-(1,2-dicyanoethylene-1,2-dithiolato)-[(1,2-dicyanoethylene-1,2-dithiolato)molybdenate(IV)]-μ-1,2-dicyanoethylene-1,2-dithiolato] acetonitrile disolvate]
Wei-Wei Fu; Zai-Lai Xie; Zhong-Ning Chen; Acta Crystallographica Section E 63 (2007) m509–m511; doi:10.1107/S1600536807001894

data_2212035
_publ_section_title
;<i>catena</i>-Poly[[[[\m-bis(diphenylphosphino)amine-\k^2^<i>P</i>:<i>P</i>']bis[acetonitrilecopper(I)]]-\m-(1,2-dicyanoethylene-1,2-dithiolato)-[(1,2-dicyanoethylene-1,2-dithiolato)molybdenate(IV)]-\m-1,2-dicyanoethylene-1,2-dithiolato]
 acetonitrile disolvate]
;
_journal_coeditor_code           BI2137
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m509
_journal_page_last               m511
_journal_paper_doi               10.1107/S1600536807001894
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu2 Mo (C4 N2 S2)3 (C24 H21 N1 P2)2 (C2 H3 N1)2], 2C2 H3 N'
_chemical_formula_moiety         'C64 H42 Cu2 Mo N10 P4 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C68 H48 Cu2 Mo N12 P4 S6'
_chemical_formula_weight         1572.44
_chemical_name_systematic
;catena-Poly[[\m-bis(diphenylphosphino)amine-
\k^2^P:P']bis[acetonitrilecopper(I)]]-\m-(1,2-dicyanoethylene-1,2-dithiolato)-
[(1,2-dicyanoethylene-1,2-dithiolato)molybdenate(IV)]-\m-1,2-dicyanoethylene-
1,2-dithiolato]
 acetonitrile disolvate
;
_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                82.0790(10)
_cell_angle_beta                 79.7250(10)
_cell_angle_gamma                88.1130(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6197(6)
_cell_length_b                   12.8711(6)
_cell_length_c                   23.4970(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      0.89
_cell_volume                     3719.4(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19485
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         13031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0620
_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^)+(0.01P)^2^+10.4674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                9643
_reflns_number_total             13031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2137.cif
_cod_data_source_block           I
_cod_database_code               2212035
_cod_database_fobs_code          2212035