{[Cu~2~Mo(C~4~N~2~S~2~)~3~(C~2~H~3~N)(C~25~H~22~P~2~)~2~]·2C~4~H~10~O·C~2~H~3~N}~<i>n~</i>
Wei-Wei Fu; Zhong-Ning Chen; Acta Crystallographica Section E 63 (2007) m842–m844; doi:10.1107/S1600536807004679

data_2212507
_publ_section_title
{[Cu~2~Mo(C~4~N~2~S~2~)~3~(C~2~H~3~N)(C~25~H~22~P~2~)~2~]&#x00B7;2C~4~H~10~O&#x00B7;C~2~H~3~N}~<i>n~</i>
_journal_coeditor_code           CI2273
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m842
_journal_page_last               m844
_journal_paper_doi               10.1107/S1600536807004679
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety
'[Cu2 Mo (C4 N2 S2)3 (C2 H3 N) (C25 H22 P2)2], 2C4 H10 O, 2C2 H3 N'
_chemical_formula_sum            'C74 H70 Cu2 Mo N8 O2 P4 S6'
_chemical_formula_weight         1642.64
_chemical_name_systematic
;
catena-Poly[[[acetonitrile\
bis[\m-bis(diphenylphosphino)methane-k^2^P:P']dicopper(I)]-\
\m-(1,2-dicyanoethylene-1,2-dithiolato)-\
[(1,2-dicyanoethylene-1,2-dithiolato)molybdenum(IV)]-\m-\
(1,2-dicyanoethylene-1,2-dithiolato)] diethyl ether disolvate acetonitrile
solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.5020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3530(3)
_cell_length_b                   21.8357(4)
_cell_length_c                   21.2915(3)
_cell_measurement_reflns_used    5910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      1.33
_cell_volume                     8015.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29241
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         14200
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0254P)^2^+39.5534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                9612
_reflns_number_total             14200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2273.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212507
_cod_database_fobs_code          2212507