#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200590.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_7200590
loop_
_publ_author_name
'Niu, Cao-Yuan'
'Wu, Ben-Lai'
'Zheng, Xian-Fu'
'Wan, Xin-Sheng'
'Zhang, Hong-Yun'
'Niu, Yun-Yin'
'Meng, Lu-Yan'
_publ_section_title
;
 Counteranion's effects on the structures of supramolecular silver
 coordination compounds of one asymmetric and one biting organic
 ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1373
_journal_paper_doi               10.1039/b818745b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C144 H108 Ag8 F48 N36 O12 Sb8'
_chemical_formula_weight         5283.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            3
_cell_length_a                   26.315(4)
_cell_length_b                   26.315(4)
_cell_length_c                   22.502(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.68
_cell_volume                     13495(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21868
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7608
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0416
_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/[σ²(Fo²)+(0.0805P)²+32.1937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2148
_reflns_number_total             2500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818745b.txt
_cod_data_source_block           2
_cod_original_cell_volume        13494(4)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7200590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
Sb1 Sb 1.0000 1.0000 1.0000 0.0510(2) Uani 1 6 d S . .
Sb2 Sb 1.0000 0.35151(3) 0.7500 0.1155(4) Uani 1 2 d S . .
Ag1 Ag 0.84738(2) 0.3333 1.0833 0.0609(2) Uani 1 2 d S . .
Ag2 Ag 0.6667 0.3333 0.5833 0.0770(3) Uani 1 6 d S . .
F1 F 0.9562(2) 0.93351(19) 0.9547(2) 0.1174(15) Uani 1 1 d . . .
F2 F 0.9337(6) 0.3611(6) 0.7417(6) 0.235(4) Uani 1 1 d U . .
F3 F 1.0100(7) 0.3445(7) 0.6701(10) 0.283(6) Uani 1 1 d U . .
F4 F 1.0514(6) 0.3263(7) 0.7507(7) 0.263(5) Uani 1 1 d U . .
O1 O 0.78905(18) 0.19866(17) 0.63750(12) 0.0641(9) Uani 1 1 d . . .
N1 N 0.83105(15) 0.30145(16) 0.99350(13) 0.0442(8) Uani 1 1 d . . .
N2 N 0.81377(17) 0.19257(16) 0.73299(15) 0.0497(8) Uani 1 1 d . . .
H2 H 0.8255 0.1683 0.7207 0.060 Uiso 1 1 calc R . .
N3 N 0.7210(2) 0.2897(2) 0.6427(2) 0.0693(11) Uani 1 1 d . . .
C1 C 0.7771(2) 0.2629(2) 0.97497(18) 0.0525(10) Uani 1 1 d . . .
H1 H 0.7455 0.2495 1.0025 0.063 Uiso 1 1 calc R . .
C2 C 0.8747(2) 0.32012(19) 0.95511(19) 0.0507(10) Uani 1 1 d . . .
H2A H 0.9134 0.3472 0.9681 0.061 Uiso 1 1 calc R . .
C3 C 0.76511(18) 0.2418(2) 0.91761(17) 0.0492(10) Uani 1 1 d . . .
H3 H 0.7262 0.2139 0.9063 0.059 Uiso 1 1 calc R . .
C4 C 0.86611(19) 0.30149(19) 0.89628(18) 0.0493(10) Uani 1 1 d . . .
H4 H 0.8984 0.3161 0.8697 0.059 Uiso 1 1 calc R . .
C5 C 0.81038(17) 0.26161(18) 0.87655(16) 0.0407(8) Uani 1 1 d . . .
C6 C 0.80061(17) 0.24224(19) 0.81293(16) 0.0426(8) Uani 1 1 d . . .
C7 C 0.77474(18) 0.26357(18) 0.77328(17) 0.0440(8) Uani 1 1 d . . .
H7 H 0.7604 0.2879 0.7879 0.053 Uiso 1 1 calc R . .
C8 C 0.76952(18) 0.25017(18) 0.71380(17) 0.0455(9) Uani 1 1 d . . .
C9 C 0.7908(2) 0.21311(19) 0.69089(17) 0.0486(10) Uani 1 1 d . . .
C10 C 0.8201(2) 0.2059(2) 0.79124(17) 0.0475(9) Uani 1 1 d . . .
C11 C 0.8452(3) 0.1770(3) 0.8279(2) 0.0665(13) Uani 1 1 d . . .
H11A H 0.8182 0.1555 0.8606 0.100 Uiso 1 1 calc R . .
H11B H 0.8830 0.2067 0.8442 0.100 Uiso 1 1 calc R . .
H11C H 0.8508 0.1495 0.8032 0.100 Uiso 1 1 calc R . .
C12 C 0.7431(2) 0.27206(19) 0.67327(18) 0.0507(10) 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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
F1 Sb1 F1 180.000(2) . 19_777 ?
F1 Sb1 F1 92.4(2) . 3_675 ?
F1 Sb1 F1 87.6(2) 19_777 3_675 ?
F1 Sb1 F1 87.6(2) . 20_567 ?
F1 Sb1 F1 92.4(2) 19_777 20_567 ?
F1 Sb1 F1 87.6(2) 3_675 20_567 ?
F1 Sb1 F1 92.4(2) . 2_765 ?
F1 Sb1 F1 87.6(2) 19_777 2_765 ?
F1 Sb1 F1 92.4(2) 3_675 2_765 ?
F1 Sb1 F1 180.000(2) 20_567 2_765 ?
F1 Sb1 F1 87.6(2) . 21_657 ?
F1 Sb1 F1 92.4(2) 19_777 21_657 ?
F1 Sb1 F1 180.0(3) 3_675 21_657 ?
F1 Sb1 F1 92.4(2) 20_567 21_657 ?
F1 Sb1 F1 87.6(2) 2_765 21_657 ?
F4 Sb2 F4 82.4(10) 5_766 . ?
F4 Sb2 F3 86.8(7) 5_766 . ?
F4 Sb2 F3 78.3(8) . . ?
F4 Sb2 F3 78.3(8) 5_766 5_766 ?
F4 Sb2 F3 86.8(7) . 5_766 ?
F3 Sb2 F3 160.2(13) . 5_766 ?
F4 Sb2 F2 166.8(6) 5_766 5_766 ?
F4 Sb2 F2 85.5(7) . 5_766 ?
F3 Sb2 F2 95.7(6) . 5_766 ?
F3 Sb2 F2 96.0(7) 5_766 5_766 ?
F4 Sb2 F2 85.5(7) 5_766 . ?
F4 Sb2 F2 166.8(7) . . ?
F3 Sb2 F2 96.0(7) . . ?
F3 Sb2 F2 95.7(6) 5_766 . ?
F2 Sb2 F2 107.1(8) 5_766 . ?
N1 Ag1 N1 179.46(18) . 16_556 ?
N3 Ag2 N3 88.6(2) . 17_655 ?
N3 Ag2 N3 79.5(2) . 16 ?
N3 Ag2 N3 96.09(15) 17_655 16 ?
N3 Ag2 N3 173.8(2) . 18_545 ?
N3 Ag2 N3 96.10(15) 17_655 18_545 ?
N3 Ag2 N3 96.10(15) 16 18_545 ?
N3 Ag2 N3 96.10(15) . 3_665 ?
N3 Ag2 N3 79.5(2) 17_655 3_665 ?
N3 Ag2 N3 173.8(2) 16 3_665 ?
N3 Ag2 N3 88.6(2) 18_545 3_665 ?
N3 Ag2 N3 96.10(15) . 2_655 ?
N3 Ag2 N3 173.8(2) 17_655 2_655 ?
N3 Ag2 N3 88.6(2) 16 2_655 ?
N3 Ag2 N3 79.5(2) 18_545 2_655 ?
N3 Ag2 N3 96.10(15) 3_665 2_655 ?
C2 N1 C1 118.5(3) . . ?
C2 N1 Ag1 120.2(3) . . ?
C1 N1 Ag1 121.3(3) . . ?
C10 N2 C9 126.2(4) . . ?
C12 N3 Ag2 173.6(4) . . ?
N1 C1 C3 122.7(4) . . ?
N1 C2 C4 122.2(4) . . ?
C1 C3 C5 119.5(4) . . ?
C5 C4 C2 119.9(4) . . ?
C4 C5 C3 117.2(4) . . ?
C4 C5 C6 120.1(4) . . ?
C3 C5 C6 122.7(4) . . ?
C10 C6 C7 118.4(3) . . ?
C10 C6 C5 120.9(3) . . ?
C7 C6 C5 120.5(3) . . ?
C8 C7 C6 121.7(4) . . ?
C7 C8 C12 121.6(4) . . ?
C7 C8 C9 120.0(4) . . ?
C12 C8 C9 118.4(3) . . ?
O1 C9 N2 119.9(4) . . ?
O1 C9 C8 125.4(4) . . ?
N2 C9 C8 114.6(3) . . ?
N2 C10 C6 119.1(4) . . ?
N2 C10 C11 115.9(4) . . ?
C6 C10 C11 125.0(3) . . ?
N3 C12 C8 177.5(5) . . ?
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
Sb1 F1 1.848(4) . ?
Sb1 F1 1.848(4) 19_777 ?
Sb1 F1 1.848(4) 3_675 ?
Sb1 F1 1.848(4) 20_567 ?
Sb1 F1 1.848(4) 2_765 ?
Sb1 F1 1.848(4) 21_657 ?
Sb2 F4 1.779(14) 5_766 ?
Sb2 F4 1.779(14) . ?
Sb2 F3 1.84(2) . ?
Sb2 F3 1.84(2) 5_766 ?
Sb2 F2 1.894(10) 5_766 ?
Sb2 F2 1.894(10) . ?
Ag1 N1 2.148(3) . ?
Ag1 N1 2.148(3) 16_556 ?
Ag2 N3 2.605(5) . ?
Ag2 N3 2.605(5) 17_655 ?
Ag2 N3 2.605(5) 16 ?
Ag2 N3 2.605(5) 18_545 ?
Ag2 N3 2.605(5) 3_665 ?
Ag2 N3 2.605(5) 2_655 ?
O1 C9 1.254(5) . ?
N1 C2 1.321(6) . ?
N1 C1 1.334(6) . ?
N2 C10 1.346(5) . ?
N2 C9 1.372(6) . ?
N3 C12 1.140(7) . ?
C1 C3 1.378(6) . ?
C2 C4 1.390(6) . ?
C3 C5 1.387(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.498(5) . ?
C6 C10 1.380(6) . ?
C6 C7 1.399(6) . ?
C7 C8 1.373(5) . ?
C8 C12 1.430(6) . ?
C8 C9 1.441(6) . ?
C10 C11 1.484(7) . ?
