#------------------------------------------------------------------------------
#$Date: 2021-12-16 13:43:25 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/02/4310270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310270
loop_
_publ_author_name
'Ping Lin'
'Richard A. Henderson'
'Ross W. Harrington'
'William Clegg'
'Chuan-De Wu'
'Xin-Tao Wu'
_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
_chemical_name_systematic
;
  ?
;
_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 ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0219P)²+3.4894P] where P=(Fo²+2Fc²)/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>2σ(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_formula_sum            'C48 H36 Ag4 F12 N16 O2 Si2'
_cod_original_formula_weight         1584.59
_cod_original_formula_moiety         'C48 H32 Ag4 N16 4+,2 Si F6 2-,2 H2 O'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61187(2) 0.17065(2) 0.51684(2) 0.02414(10) Uani 1 1 d . . .
Ag2 Ag 0.55201(2) 0.40302(2) 0.52751(2) 0.02178(9) Uani 1 1 d . . .
N1 N 0.4606(2) 0.1155(2) 0.4737(2) 0.0177(7) Uani 1 1 d . . .
N2 N 0.2124(3) 0.0812(3) 0.6323(3) 0.0362(10) Uani 1 1 d . . .
N3 N 0.7742(2) 0.1782(2) 0.5634(2) 0.0193(7) Uani 1 1 d . . .
N4 N 1.0228(3) 0.1141(3) 0.4101(3) 0.0365(10) Uani 1 1 d . . .
N5 N 0.3980(2) 0.3567(3) 0.4804(3) 0.0226(8) Uani 1 1 d . . .
N6 N 0.1543(3) 0.3492(3) 0.6455(3) 0.0384(10) Uani 1 1 d . . .
N7 N 0.7125(2) 0.4263(2) 0.5703(2) 0.0170(7) Uani 1 1 d . . .
N8 N 0.9682(3) 0.3799(3) 0.4238(3) 0.0315(9) Uani 1 1 d . . .
O1 O 0.5273(3) 0.4948(2) 0.6810(2) 0.0328(8) Uani 1 1 d D . .
H1A H 0.501(3) 0.536(3) 0.706(3) 0.039 Uiso 1 1 d D . .
H1B H 0.552(3) 0.459(3) 0.726(3) 0.039 Uiso 1 1 d D . .
C1 C 0.4073(3) 0.1129(3) 0.5353(3) 0.0189(9) Uani 1 1 d . . .
H1 H 0.4376 0.1330 0.5997 0.023 Uiso 1 1 calc R . .
C2 C 0.3086(3) 0.0816(3) 0.5081(3) 0.0184(9) Uani 1 1 d . . .
C3 C 0.2643(3) 0.0514(3) 0.4142(3) 0.0209(9) Uani 1 1 d . . .
H3 H 0.1968 0.0316 0.3933 0.025 Uiso 1 1 calc R . .
C4 C 0.3202(3) 0.0509(3) 0.3523(3) 0.0237(9) Uani 1 1 d . . .
H4 H 0.2926 0.0283 0.2884 0.028 Uiso 1 1 calc R . .
C5 C 0.4168(3) 0.0834(3) 0.3836(3) 0.0204(9) Uani 1 1 d . . .
H5 H 0.4544 0.0832 0.3397 0.024 Uiso 1 1 calc R . .
C6 C 0.2554(3) 0.0818(3) 0.5775(3) 0.0228(9) Uani 1 1 d . . .
C7 C 0.8255(3) 0.1601(3) 0.5012(3) 0.0182(9) Uani 1 1 d . . .
H7 H 0.7908 0.1538 0.4349 0.022 Uiso 1 1 calc R . .
C8 C 0.9283(3) 0.1504(3) 0.5323(3) 0.0183(9) Uani 1 1 d . . .
C9 C 0.9795(3) 0.1600(3) 0.6292(3) 0.0243(10) Uani 1 1 d . . .
H9 H 1.0496 0.1540 0.6517 0.029 Uiso 1 1 calc R . .
C10 C 0.9260(3) 0.1785(3) 0.6917(3) 0.0294(11) Uani 1 1 d . . .
H10 H 0.9591 0.1855 0.7583 0.035 Uiso 1 1 calc R . .
C11 C 0.8244(3) 0.1869(3) 0.6574(3) 0.0216(9) Uani 1 1 d . . .
H11 H 0.7884 0.1991 0.7015 0.026 Uiso 1 1 calc R . .
C12 C 0.9801(3) 0.1309(3) 0.4633(3) 0.0237(10) Uani 1 1 d . . .
C13 C 0.3453(3) 0.3610(3) 0.5428(3) 0.0191(9) Uani 1 1 d . . .
H13 H 0.3774 0.3815 0.6067 0.023 Uiso 1 1 calc R . .
C14 C 0.2458(3) 0.3368(3) 0.5170(3) 0.0204(9) Uani 1 1 d . . .
C15 C 0.1973(3) 0.3060(3) 0.4235(3) 0.0228(9) Uani 1 1 d . . .
H15 H 0.1289 0.2895 0.4041 0.027 Uiso 1 1 calc R . .
C16 C 0.2525(3) 0.3004(3) 0.3607(3) 0.0214(9) Uani 1 1 d . . .
H16 H 0.2227 0.2781 0.2970 0.026 Uiso 1 1 calc R . .
C17 C 0.3504(3) 0.3269(3) 0.3902(3) 0.0214(9) Uani 1 1 d . . .
H17 H 0.3866 0.3243 0.3452 0.026 Uiso 1 1 calc R . .
C18 C 0.1934(3) 0.3435(3) 0.5883(3) 0.0246(10) Uani 1 1 d . . .
C19 C 0.7663(3) 0.4104(3) 0.5111(3) 0.0165(8) Uani 1 1 d . . .
H19 H 0.7335 0.3959 0.4457 0.020 Uiso 1 1 calc R . .
C20 C 0.8696(3) 0.4146(3) 0.5429(3) 0.0187(9) Uani 1 1 d . . .
C21 C 0.9179(3) 0.4355(3) 0.6380(3) 0.0226(9) Uani 1 1 d . . .
H21 H 0.9883 0.4383 0.6609 0.027 Uiso 1 1 calc R . .
C22 C 0.8623(3) 0.4522(3) 0.6994(3) 0.0246(10) Uani 1 1 d . . .
H22 H 0.8934 0.4666 0.7651 0.030 Uiso 1 1 calc R . .
C23 C 0.7606(3) 0.4475(3) 0.6629(3) 0.0188(9) Uani 1 1 d . . .
H23 H 0.7223 0.4597 0.7049 0.023 Uiso 1 1 calc R . .
C24 C 0.9239(3) 0.3957(3) 0.4761(3) 0.0220(9) Uani 1 1 d . . .
Si1 Si 0.40497(8) 0.73642(8) 0.72486(8) 0.0152(2) Uani 1 1 d . . .
F1 F 0.52697(16) 0.75743(18) 0.76908(17) 0.0264(6) Uani 1 1 d . . .
F2 F 0.42193(17) 0.62034(16) 0.76562(17) 0.0248(6) Uani 1 1 d . . .
F3 F 0.28281(16) 0.71569(17) 0.67964(16) 0.0243(5) Uani 1 1 d . . .
F4 F 0.38877(17) 0.77289(17) 0.82894(16) 0.0257(6) Uani 1 1 d . . .
F5 F 0.38722(17) 0.85332(16) 0.68258(17) 0.0242(5) Uani 1 1 d . . .
F6 F 0.42068(16) 0.69998(17) 0.61988(16) 0.0233(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 N1 95.97(8) . . ?
Ag2 Ag1 N3 101.49(9) . . ?
N1 Ag1 N3 162.40(12) . . ?
Ag1 Ag2 Ag2 160.501(19) . 3_666 ?
Ag1 Ag2 N5 87.19(9) . . ?
Ag1 Ag2 N7 84.00(8) . . ?
Ag2 Ag2 N5 79.11(9) 3_666 . ?
Ag2 Ag2 N7 109.11(8) 3_666 . ?
N5 Ag2 N7 171.09(12) . . ?
Ag1 N1 C1 121.2(3) . . ?
Ag1 N1 C5 121.1(3) . . ?
C1 N1 C5 117.7(3) . . ?
Ag1 N3 C7 120.6(3) . . ?
Ag1 N3 C11 119.9(3) . . ?
C7 N3 C11 118.7(3) . . ?
Ag2 N5 C13 118.8(3) . . ?
Ag2 N5 C17 123.6(3) . . ?
C13 N5 C17 117.6(4) . . ?
Ag2 N7 C19 122.5(3) . . ?
Ag2 N7 C23 118.9(3) . . ?
C19 N7 C23 118.3(3) . . ?
N1 C1 C2 122.2(4) . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 C6 119.4(4) . . ?
C3 C2 C6 121.6(4) . . ?
C2 C3 C4 118.5(4) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 123.0(4) . . ?
N2 C6 C2 179.3(5) . . ?
N3 C7 C8 121.3(4) . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 C12 119.4(4) . . ?
C9 C8 C12 121.0(4) . . ?
C8 C9 C10 118.4(4) . . ?
C9 C10 C11 119.8(4) . . ?
N3 C11 C10 122.2(4) . . ?
N4 C12 C8 178.4(5) . . ?
N5 C13 C14 122.2(4) . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 C18 119.1(4) . . ?
C15 C14 C18 121.0(4) . . ?
C14 C15 C16 117.4(4) . . ?
C15 C16 C17 119.9(4) . . ?
N5 C17 C16 123.1(4) . . ?
N6 C18 C14 178.5(5) . . ?
N7 C19 C20 121.6(4) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 C24 119.2(4) . . ?
C21 C20 C24 121.2(4) . . ?
C20 C21 C22 118.9(4) . . ?
C21 C22 C23 118.4(4) . . ?
N7 C23 C22 123.3(4) . . ?
N8 C24 C20 179.1(5) . . ?
F1 Si1 F2 90.31(13) . . ?
F1 Si1 F3 179.51(14) . . ?
F1 Si1 F4 90.37(13) . . ?
F1 Si1 F5 90.02(13) . . ?
F1 Si1 F6 89.88(12) . . ?
F2 Si1 F3 89.97(13) . . ?
F2 Si1 F4 90.16(13) . . ?
F2 Si1 F5 179.44(15) . . ?
F2 Si1 F6 89.99(12) . . ?
F3 Si1 F4 90.04(12) . . ?
F3 Si1 F5 89.69(13) . . ?
F3 Si1 F6 89.71(12) . . ?
F4 Si1 F5 90.28(12) . . ?
F4 Si1 F6 179.71(15) . . ?
F5 Si1 F6 89.56(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.3072(5) . ?
Ag1 N1 2.176(3) . ?
Ag1 N3 2.192(3) . ?
Ag2 Ag2 3.0242(6) 3_666 ?
Ag2 N5 2.172(3) . ?
Ag2 N7 2.188(3) . ?
N1 C1 1.339(5) . ?
N1 C5 1.350(5) . ?
N2 C6 1.145(5) . ?
N3 C7 1.348(5) . ?
N3 C11 1.350(5) . ?
N4 C12 1.143(5) . ?
N5 C13 1.344(5) . ?
N5 C17 1.350(5) . ?
N6 C18 1.138(5) . ?
N7 C19 1.335(5) . ?
N7 C23 1.351(5) . ?
N8 C24 1.147(5) . ?
C1 C2 1.399(5) . ?
C2 C3 1.390(6) . ?
C2 C6 1.436(5) . ?
C3 C4 1.372(6) . ?
C4 C5 1.377(6) . ?
C7 C8 1.393(5) . ?
C8 C9 1.390(6) . ?
C8 C12 1.441(6) . ?
C9 C10 1.376(6) . ?
C10 C11 1.376(6) . ?
C13 C14 1.382(5) . ?
C14 C15 1.398(6) . ?
C14 C18 1.455(6) . ?
C15 C16 1.378(6) . ?
C16 C17 1.369(6) . ?
C19 C20 1.394(5) . ?
C20 C21 1.383(6) . ?
C20 C24 1.439(5) . ?
C21 C22 1.381(6) . ?
C22 C23 1.376(6) . ?
Si1 F1 1.675(2) . ?
Si1 F2 1.689(2) . ?
Si1 F3 1.677(2) . ?
Si1 F4 1.684(2) . ?
Si1 F5 1.706(2) . ?
Si1 F6 1.693(2) . ?
