Silver(I) Arylsulfonates: A Systematic Study of "Softer" Hybrid Inorganic-Organic Solids
Adrien P. Côté; George K. H. Shimizu; Inorganic Chemistry 43 (2004) 6663–6673; doi:10.1021/ic0491229

data_4311740
_publ_section_title
;
 Silver(I) Arylsulfonates: A Systematic Study of "Softer" Hybrid
 Inorganic-Organic Solids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6663
_journal_page_last               6673
_journal_paper_doi               10.1021/ic0491229
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C20 H16 Ag2 O7 S2'
_chemical_formula_weight         648.19
_chemical_name_systematic        'Silver 1-naphthalenesulfonate monohydrate'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8690(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9910(2)
_cell_length_b                   5.44800(10)
_cell_length_c                   11.2300(3)
_cell_measurement_temperature    173(2)
_cell_volume                     973.22(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0064
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4088
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    4.542
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.6594
_exptl_crystal_density_diffrn    4.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.375
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.60(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3823
_reflns_number_total             4085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0491229si20040706_040149_3.cif
_cod_data_source_block           shelxl
_cod_database_code               4311740