(<i>N</i>,<i>N</i>'-Diethylthiourea-κ<i>S</i>)tris(triphenylphosphane-κ<i>P</i>)silver(I) acetate methanol monosolvate
Wattanakanjana, Yupa; Nimthong, Arunpatcha; Kamrod, Chanakan; Acta Crystallographica Section E 70 (2014) m216–m217; doi:10.1107/S1600536814010824

data_2239577
_publ_section_title
;
 (<i>N</i>,<i>N</i>'-Diethylthiourea-\k<i>S</i>)tris(triphenylphosphane-\k<i>P</i>)silver(I)
 acetate methanol monosolvate
;
_journal_coeditor_code           LH5701
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m216
_journal_page_last               m217
_journal_paper_doi               10.1107/S1600536814010824
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Ag (C5 H12 N2 S) (C18 H15 P)3] (C2 H3 O2), C H4 O'
_chemical_formula_moiety         'C59 H57 Ag N2 P3 S, C2 H3 O2, C H4 O'
_chemical_formula_sum            'C62 H64 Ag N2 O3 P3 S'
_chemical_formula_weight         1117.99
_chemical_name_systematic
'(<i>N</i>,<i>N</i>'-Diethylthiourea-\k<i>S</i>)tris(triphenylphosphane-\k<i>P</i>)silver(I) acetate methanol monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 103.201(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.950(3)
_cell_length_b                   21.903(6)
_cell_length_c                   19.915(5)
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9358
_cell_measurement_theta_min      2.2974
_cell_volume                     5499(2)
_computing_cell_refinement       'SAINT  (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker  SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59032
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         16670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.6753P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                10564
_reflns_number_total             16670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5701sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        5500(2)
_cod_database_code               2239577
_cod_database_fobs_code          2239577
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              94586
_shelx_res_checksum              31525
_shelxl_version_number           .000002012