Chlorido{4-ethyl-1-[1-(pyrazin-2-yl)ethylidene]thiosemicabazidato-κ<i>S</i>}bis(triphenylphosphane-κ<i>P</i>)silver(I)
Venkatraman, Ramaiyer; Ruddock, Kleopatra D.; Das, Himangshu S.; Hossain, Md. Alamgir; Fronczek, Frank R.; Acta Crystallographica Section E 69 (2013) m137–m138; doi:10.1107/S1600536813003152

data_2237545
_publ_section_title
;
 Chlorido{4-ethyl-1-[1-(pyrazin-2-yl)ethylidene]thiosemicabazidato-\k<i>S</i>}bis(triphenylphosphane-\k<i>P</i>)silver(I)
;
_journal_coeditor_code           RK2386
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m137
_journal_page_last               m138
_journal_paper_doi               10.1107/S1600536813003152
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag (C9 H13 N5 S) Cl (C18 H15 P)2]'
_chemical_formula_moiety         'C45 H43 Ag Cl N5 P2 S'
_chemical_formula_sum            'C45 H43 Ag Cl N5 P2 S'
_chemical_formula_weight         891.17
_chemical_name_systematic
Chlorido{4-ethyl-1-[1-(pyrazin-2-yl)ethylidene]thiosemicabazidato-\k<i>S</i>}bis(triphenylphosphane-\k<i>P</i>)silver(I)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 98.029(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0640(5)
_cell_length_b                   31.810(2)
_cell_length_c                   21.9207(15)
_cell_measurement_reflns_used    28230
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.5
_cell_volume                     8329.7(9)
_computing_cell_refinement       '<i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 2000)'
_computing_data_reduction
'<i>DENZO</i> and <i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material  '<i>SHELXH</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXH</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with Oxford Cryostream system'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            138032
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         2.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>DENZO</i> and <i>SCALEPACK</i>; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.85
_refine_ls_abs_structure_details 'Flack (1983), 25,519 Friedel pairs'
_refine_ls_abs_structure_Flack   0.382(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2007
_refine_ls_number_reflns         54942
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+3.4676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                44399
_reflns_number_total             54942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2386.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237545
_cod_database_fobs_code          2237545