Influence of the counteranion on silver(I)-dithioether coordination polymers
Mohamed Osman Awaleh; Francois Brisse; Youssouf Djibril Soubaneh; Thierry Maris; Polyhedron 29 (2010) 2966–2975; doi:10.1016/j.poly.2010.08.013

data_1501558
_publ_section_title
;
 Influence of the counteranion on silver(I)-dithioether coordination
 polymers
;
_journal_name_full               Polyhedron
_journal_page_first              2966
_journal_page_last               2975
_journal_paper_doi               10.1016/j.poly.2010.08.013
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C7 H12 Ag F3 O2 S2'
_chemical_formula_weight         357.16
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6138(9)
_cell_length_b                   16.0573(19)
_cell_length_c                   19.894(2)
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.47
_cell_measurement_theta_min      4.45
_cell_volume                     2432.2(5)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33365
_diffrn_reflns_theta_full        68.78
_diffrn_reflns_theta_max         68.78
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        -3.35
_diffrn_standards_number         99
_exptl_absorpt_coefficient_mu    16.735
_exptl_absorpt_correction_T_max  0.3600
_exptl_absorpt_correction_T_min  0.2450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00067(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                974
_reflns_number_total             2042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           ande56
_cod_depositor_comments
;
 Updated values of the _geom_bond_atom_site_label_*,
 _geom_angle_atom_site_label_* and _geom_torsion_atom_site_label
 data items to establish relationships between loop packets from
 different data loops.

 Antanas Vaitkus,
 2020-10-02
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1501558