Di-μ-thiosemicarbazide-κ^4^<i>S</i>:<i>S</i>-bis[chloridobis(triphenylphosphane-κ<i>P</i>)silver(I)]
Wattanakanjana, Yupa; Pakawatchai, Chaveng; Nimthong, Ruthairat; Acta Crystallographica Section E 69 (2013) m83–m84; doi:10.1107/S1600536812051562

data_2237355
_publ_section_title
;
 Di-\m-thiosemicarbazide-\k^4^<i>S</i>:<i>S</i>-bis[chloridobis(triphenylphosphane-\k<i>P</i>)silver(I)]
;
_journal_coeditor_code           LH5573
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m83
_journal_page_last               m84
_journal_paper_doi               10.1107/S1600536812051562
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag2 Cl2 (C H5 N3 S)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C38 H40 Ag2 Cl2 N6 P2 S2'
_chemical_formula_sum            'C38 H40 Ag2 Cl2 N6 P2 S2'
_chemical_formula_weight         993.46
_chemical_name_systematic
;
Di-\m-thiosemicarbazide-
\k^4^<i>S</i>:<i>S</i>-bis[chloridobis(triphenylphosphane-\k<i>P</i>)silver(I)]
;
_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                109.2760(10)
_cell_angle_beta                 98.3060(10)
_cell_angle_gamma                99.7390(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7845(4)
_cell_length_b                   9.4656(4)
_cell_length_c                   13.7529(6)
_cell_measurement_reflns_used    9010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9805
_cell_measurement_theta_min      2.3435
_cell_volume                     1038.95(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Full-matrix least-squares on F^2^'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14302
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.551
_refine_ls_extinction_coef       0.0693(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.2733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                4627
_reflns_number_total             5026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5573.cif
_cod_data_source_block           I
_cod_original_cell_volume        1038.94(8)
_cod_database_code               2237355
_cod_database_fobs_code          2237355