Di-μ-thiocyanato-bis{[1,2-bis(diisopropylphosphanyl)-1,2-dicarba-<i>closo</i>-dodecaborane]silver(I)}
Yang, Liguo; Zhu, Chengchen; Li, Dacheng; Acta Crystallographica Section E 67 (2011) m2–; doi:10.1107/S1600536810049263

data_2228716
_publ_section_title
;
 Di-\m-thiocyanato-bis{[1,2-bis(diisopropylphosphanyl)-1,2-dicarba-<i>closo</i>-dodecaborane]silver(I)}
;
_journal_coeditor_code           GK2319
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2
_journal_paper_doi               10.1107/S1600536810049263
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag2 (N C S)2 (C14 H38 B10 P2)2]'
_chemical_formula_moiety         'C30 H76 Ag2 B20 N2 P4 S2'
_chemical_formula_sum            'C30 H76 Ag2 B20 N2 P4 S2'
_chemical_formula_weight         1084.87
_chemical_name_systematic
;
Di-\m-thiocyanato-bis{[1,2-bis(diisopropylphosphanyl)-1,2-dicarba-
<i>closo</i>-dodecaborane]silver(I)}
;
_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                 110.0740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8075(9)
_cell_length_b                   34.220(3)
_cell_length_c                   10.6886(12)
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.35
_cell_volume                     2682.2(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13386
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0185P)^2^+6.4963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                3238
_reflns_number_total             4714
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2319.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228716
_cod_database_fobs_code          2228716