(2-Amino-4,5-dimethylbenzenesulfonato-κ<i>N</i>)aquabis(triphenylphosphine-κ<i>P</i>)silver(I)
Dong, Xian-Wu; Wu, Fa-Yuan; Li, Yu-Jie; Acta Crystallographica Section E 63 (2007) m2885–m2885; doi:10.1107/S1600536807053524

data_2216345
_publ_section_title
(2-Amino-4,5-dimethylbenzenesulfonato-\k<i>N</i>)aquabis(triphenylphosphine-\k<i>P</i>)silver(I)
_journal_coeditor_code           CF2160
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2885
_journal_page_last               m2885
_journal_paper_doi               10.1107/S1600536807053524
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C8 H10 N O3 S) (C18 H15 P)2 (H2 O)]'
_chemical_formula_moiety         'C44 H42 Ag N O4 P2 S'
_chemical_formula_sum            'C44 H42 Ag N O4 P2 S'
_chemical_formula_weight         850.66
_chemical_name_systematic
;
(2-Amino-4,5-dimethylbenzenesulfonato-\kN)aquabis(triphenylphosphine-
\kP)silver(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.872(5)
_cell_length_b                   14.634(3)
_cell_length_c                   11.010(2)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     3993.9(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_diffrn_measurement_method       \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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37956
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0476P)^2^+0.5293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                6965
_reflns_number_total             9041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2160.cif
_cod_data_source_block           I
_cod_original_cell_volume        3994.0(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216345
_cod_database_fobs_code          2216345