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_4311742
_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            'C16 H9 Ag O3 S'
_chemical_formula_weight         389.16
_chemical_name_systematic        'silver 1-pyrenesulfonate'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.8151(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9140(4)
_cell_length_b                   5.61900(10)
_cell_length_c                   18.3330(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1261.33(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9179
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.769
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_refine_diff_density_max         0.663
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+1.7848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2482
_reflns_number_total             2866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0491229si20040706_040149_5.cif
_cod_data_source_block           shelxl
_cod_database_code               4311742