Crystal structure of (1,3-dimethylthiourea-κ<i>S</i>)tris(triphenylphosphane-κ<i>P</i>)silver(I) acetate
Wattanakanjana, Yupa; Nimthong, Arunpatcha; Darasuriyong, Chanokphat; Acta Crystallographica Section E 70 (2014) m337–m338; doi:10.1107/S1600536814019047

data_2239952
_publ_section_title
;
 Crystal structure of
 (1,3-dimethylthiourea-\k<i>S</i>)tris(triphenylphosphane-\k<i>P</i>)silver(I)
 acetate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m337
_journal_page_last               m338
_journal_paper_doi               10.1107/S1600536814019047
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ag (C3 H8 N2 S) (C18 H15 P)3] C2 H3 O2'
_chemical_formula_moiety         'C57 H53 Ag N2 P3 S +, C2 H3 O2 -'
_chemical_formula_sum            'C59 H56 Ag N2 O2 P3 S'
_chemical_formula_weight         1057.89
_chemical_name_systematic
;
(1,3-Dimethylthiourea-\k<i>S</i>)tris(triphenylphosphane-\k<i>P</i>)silver(I)
acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.262(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.780(4)
_cell_length_b                   15.427(4)
_cell_length_c                   21.649(6)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.0214
_cell_measurement_theta_min      2.2202
_cell_volume                     5150(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008) and
SHELXLE (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26460
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       rod
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         11781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                7575
_reflns_number_total             11781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5052sup1.cf
_cod_data_source_block           I
_cod_database_code               2239952
_cod_database_fobs_code          2239952
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              33421
_shelx_res_checksum              39978
_shelxl_version_number           .2013