Supramolecular frameworks constructed from angular-shaped sulfonyldipyrazine and various silver(i) salts
Wan, Chong-Qing; Mak, Thomas C. W.; New Journal of Chemistry 35 (2011) 319–; doi:10.1039/c0nj00631a

data_7052572
_publ_section_title
;
 Supramolecular frameworks constructed from angular-shaped
 sulfonyldipyrazine and various silver(i) salts
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              319
_journal_paper_doi               10.1039/c0nj00631a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C8 H6 Ag Cl N4 O6 S'
_chemical_formula_weight         429.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   7.8459(8)
_cell_length_b                   11.2785(12)
_cell_length_c                   14.4645(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1280.0(2)
_computing_cell_refinement       'Bruler SMART'
_computing_data_collection       'Bruler SMART'
_computing_data_reduction        'Bruler SAINT'
_computing_molecular_graphics    'Bruler SHELXTL'
_computing_publication_material  'Bruler SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8900
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.884088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0504P)^2^+0.4798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2833
_reflns_number_total             3188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00631A.TXT
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7052572