Silver(I)-Polynitrile Network Solids for Anion Exchange: Anion-Induced Transformation of Supramolecular Structure in the Crystalline State
Kil Sik Min; Myunghyun Paik Suh; Journal of the American Chemical Society 122 (2000) 6834–6840; doi:10.1021/ja000642m

data_4116094
_publ_section_title
;
 Silver(I)-Polynitrile Network Solids for Anion Exchange: Anion-Induced
 Transformation of Supramolecular Structure in the Crystalline State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6834
_journal_page_last               6840
_journal_paper_doi               10.1021/ja000642m
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C7 H10 Ag0.5 Cl0.5 N3 O2'
_chemical_formula_weight         239.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   11.050(3)
_cell_length_b                   11.414(3)
_cell_length_c                   14.790(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1865.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0072
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1606
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.256
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             968
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0084(14)
_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    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          2.681
_refine_ls_shift/su_mean         0.272
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1075P)^2^+2.3722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                1314
_reflns_number_total             1567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000642m_3.cif
_cod_data_source_block           agclo
_cod_original_cell_volume        1865.4(8)
_cod_original_formula_sum        'C7 H10 Ag0.50 Cl0.50 N3 O2'
_cod_database_code               4116094