Bis[μ~2~-bis(diphenylphosphino)methane]bis(μ~2~-ethane-1,2-dithiolato)-μ~4~-sulfido-μ~2~-sulfido-disulfidodimolybdenum(V)disilver(I) dimethylformamide trisolvate
Wang, Xing-Cong; You, Xiu-Li; Acta Crystallographica Section E 65 (2009) m1615–; doi:10.1107/S1600536809048648

data_2224531
_publ_section_title
;Bis[\m~2~-bis(diphenylphosphino)methane]bis(\m~2~-ethane-1,2-dithiolato)-\m~4~-sulfido-\m~2~-sulfido-disulfidodimolybdenum(V)disilver(I)
 dimethylformamide trisolvate
;
_journal_coeditor_code           YA2110
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1615
_journal_paper_doi               10.1107/S1600536809048648
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ag2 Mo2 (C2 H4 S2)2 S4 (C25 H22 P2)2], 3C3 H7 N O'
_chemical_formula_moiety         'C54 H52 Ag2 Mo2 P4 S8, 3(C3 H7 N O)'
_chemical_formula_sum            'C63 H73 Ag2 Mo2 N3 O3 P4 S8'
_chemical_formula_weight         1708.3
_chemical_name_systematic
;
Bis[\m~2~-bis(diphenylphosphino)methane]bis(\m~2~-ethane-1,2-dithiolato)-
\m~4~-sulfido-\m~2~-sulfido-disulfidodimolybdenum(V)disilver(I)
dimethylformamide trisolvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   26.022(5)
_cell_length_b                   21.375(4)
_cell_length_c                   12.721(3)
_cell_measurement_reflns_used    7734
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7076(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '\w scans'
_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  0.090
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57121
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.26
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.35
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.085
_refine_ls_shift/su_max_lt       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^)+(0.0747P)^2^+33.869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.183
_refine_ls_wR_factor_ref         0.188
_reflns_number_gt                5931
_reflns_number_total             6401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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               2224531
_cod_database_fobs_code          2224531