New 1- and 2-Dimensional Polymeric Structures of Cyanopyridine Complexes of AgI and CuI
Ping Lin; Richard A. Henderson; Ross W. Harrington; William Clegg; Chuan-De Wu; Xin-Tao Wu; Inorganic Chemistry 43 (2004) 181–188; doi:10.1021/ic030254w

data_4310270
_publ_section_title
;
 New 1- and 2-Dimensional Polymeric Structures of Cyanopyridine Complexes
 of AgI and CuI
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              181
_journal_page_last               188
_journal_paper_doi               10.1021/ic030254w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C24 H16 Ag2 N8 2+, Si F6 2-, H2 O'
_chemical_formula_sum            'C24 H18 Ag2 F6 N8 O Si'
_chemical_formula_weight         792.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.6400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1509(7)
_cell_length_b                   13.6874(7)
_cell_length_c                   14.6407(7)
_cell_measurement_reflns_used    12368
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.30
_cell_volume                     2702.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23924
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00014(7)
_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   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+3.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                4617
_reflns_number_total             6637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic030254w_s1_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C48 H32 Ag4 N16 4+,2 Si F6 2-,2 H2 O'
_cod_original_formula_sum        'C48 H36 Ag4 F12 N16 O2 Si2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1584.59
_cod_database_code               4310270