Structural Constraints in the Design of Silver Sulfonate Coordination Networks: Three New Polysulfonate Open Frameworks
Dennis J. Hoffart; Sean A. Dalrymple; George K. H. Shimizu; Inorganic Chemistry 44 (2005) 8868–8875; doi:10.1021/ic0513888

data_4310122
_publ_section_title
;
Structural Constraints in the Design of Silver Sulfonate Coordination
Networks: Three New Polysulfonate Open Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8868
_journal_page_last               8875
_journal_paper_doi               10.1021/ic0513888
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C9 H13 Ag3 O12.5 S3'
_chemical_formula_weight         740.98
_chemical_name_common            Silver_Mesitylenetrisulfonate
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.94(3)
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                107.81(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7275(17)
_cell_length_b                   9.782(2)
_cell_length_c                   10.946(2)
_cell_measurement_temperature    173(2)
_cell_volume                     879.4(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7556
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.728
_exptl_absorpt_correction_T_max  0.7068
_exptl_absorpt_correction_T_min  0.4111
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.291
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                7352
_reflns_number_total             7556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0513888si20050815_042450_1.cif
_cod_data_source_block           Compound1
_cod_original_cell_volume        879.5(3)
_cod_original_formula_sum        'C9 H13 Ag3 O12.50 S3'
_cod_database_code               4310122