Solvent or Temperature Induced Diverse Coordination Polymers of Silver(I) Sulfate and Bipyrazole Systems: Syntheses, Crystal Structures, Luminescence, and Sorption Properties
Li-Yun Du; Wen-Juan Shi; Lei Hou; Yao-Yu Wang; Qi-Zhen Shi; Zhonghua Zhu; Inorganic Chemistry 52 (2013) 14018–14027; doi:10.1021/ic401765r

data_4336969
_publ_section_title
;
 Solvent or Temperature Induced Diverse Coordination Polymers of Silver(I)
 Sulfate and Bipyrazole Systems: Syntheses, Crystal Structures,
 Luminescence, and Sorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14018
_journal_page_last               14027
_journal_paper_doi               10.1021/ic401765r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C40 H56 Ag3 N16 O2.67 S0.67'
_chemical_formula_weight         1148.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.0120(17)
_cell_length_b                   20.0120(17)
_cell_length_c                   25.273(3)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.35
_cell_volume                     8765.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45190
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             3486
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(6)
_refine_ls_extinction_coef       0.0041(4)
_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   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11504
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                5968
_reflns_number_total             11504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401765r_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        8765.4(14)
_cod_database_code               4336969