#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206573.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_7206573
loop_
_publ_author_name
'Bosch, Eric'
'Matheny, Julie'
'Brown, Amy E.'
'Eichler, Barrett'
_publ_section_title
;
 Role of counterions in the structures of diquinolinyl-silver
 coordination polymers
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5755
_journal_paper_doi               10.1039/c1ce05753g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C22 H15 Ag N3, F6 Sb'
_chemical_formula_sum            'C22 H15 Ag F6 N3 Sb'
_chemical_formula_weight         664.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.926(2)
_cell_angle_beta                 83.3280(10)
_cell_angle_gamma                72.711(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3032(10)
_cell_length_b                   11.4028(11)
_cell_length_c                   12.3817(10)
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.28
_cell_volume                     1088.80(19)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.6961
_exptl_absorpt_correction_T_min  0.4693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0153P)²+1.5792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                3977
_reflns_number_total             4809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05753g.txt
_cod_data_source_block           bq3agsbf6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sb1 Sb -0.21471(3) 0.328789(18) 0.194990(17) 0.02711(6) Uani 1 1 d .
Ag1 Ag 0.21124(3) 0.04190(2) 0.47611(2) 0.02988(7) Uani 1 1 d .
F1 F -0.3019(4) 0.4586(2) 0.0799(2) 0.0780(8) Uani 1 1 d .
N1 N 0.0981(3) 0.1856(2) 0.5720(2) 0.0227(5) Uani 1 1 d .
C1 C -0.0200(4) 0.2864(3) 0.5293(2) 0.0240(6) Uani 1 1 d .
H19 H -0.0537 0.2928 0.4569 0.029 Uiso 1 1 calc R
F2 F -0.1093(3) 0.4293(2) 0.2437(2) 0.0614(7) Uani 1 1 d .
N2 N -0.6726(3) 0.8738(2) 0.4108(2) 0.0229(5) Uani 1 1 d .
C2 C 0.1500(4) 0.1755(3) 0.6761(2) 0.0225(6) Uani 1 1 d .
F3 F -0.0208(3) 0.2691(2) 0.10840(19) 0.0567(6) Uani 1 1 d .
N3 N 0.3209(4) 0.1922(3) 0.3176(3) 0.0493(8) Uani 1 1 d .
C3 C 0.2766(4) 0.0683(3) 0.7229(3) 0.0275(7) Uani 1 1 d .
H12 H 0.3259 0.0037 0.6824 0.033 Uiso 1 1 calc R
F4 F -0.3161(3) 0.2246(2) 0.14896(19) 0.0503(6) Uani 1 1 d .
C4 C 0.3280(4) 0.0575(3) 0.8258(3) 0.0345(8) Uani 1 1 d .
H13 H 0.4139 -0.0146 0.8566 0.041 Uiso 1 1 calc R
F5 F -0.4080(2) 0.38496(18) 0.28317(18) 0.0460(5) Uani 1 1 d .
C5 C 0.2555(4) 0.1519(3) 0.8873(3) 0.0361(8) Uani 1 1 d .
H14 H 0.2925 0.1426 0.9593 0.043 Uiso 1 1 calc R
F6 F -0.1321(3) 0.1987(2) 0.31569(18) 0.0549(6) Uani 1 1 d .
C6 C 0.1334(4) 0.2559(3) 0.8448(3) 0.0320(7) Uani 1 1 d .
H15 H 0.0855 0.3190 0.8871 0.038 Uiso 1 1 calc R
C7 C 0.0770(4) 0.2709(3) 0.7377(2) 0.0237(6) Uani 1 1 d .
C8 C -0.0495(4) 0.3767(3) 0.6893(3) 0.0260(7) Uani 1 1 d .
H17 H -0.1004 0.4419 0.7288 0.031 Uiso 1 1 calc R
C9 C -0.0995(4) 0.3859(3) 0.5856(3) 0.0239(6) Uani 1 1 d .
C10 C -0.2277(4) 0.4911(3) 0.5319(3) 0.0259(7) Uani 1 1 d .
C11 C -0.3344(4) 0.5773(3) 0.4865(3) 0.0273(7) Uani 1 1 d .
C12 C -0.4602(4) 0.6753(3) 0.4226(3) 0.0245(6) Uani 1 1 d .
C13 C -0.5572(4) 0.7811(3) 0.4665(2) 0.0240(6) Uani 1 1 d .
H9 H -0.5380 0.7852 0.5395 0.029 Uiso 1 1 calc R
C14 C -0.7032(4) 0.8684(3) 0.3052(2) 0.0213(6) Uani 1 1 d .
C15 C -0.8269(4) 0.9656(3) 0.2452(3) 0.0272(7) Uani 1 1 d .
H2 H -0.8894 1.0346 0.2776 0.033 Uiso 1 1 calc R
C16 C -0.8580(4) 0.9617(3) 0.1406(3) 0.0332(7) Uani 1 1 d .
H3 H -0.9418 1.0284 0.1007 0.040 Uiso 1 1 calc R
C17 C -0.7676(4) 0.8600(3) 0.0908(3) 0.0359(8) Uani 1 1 d .
H4 H -0.7905 0.8585 0.0178 0.043 Uiso 1 1 calc R
C18 C -0.6474(4) 0.7638(3) 0.1474(3) 0.0313(7) Uani 1 1 d .
H5 H -0.5870 0.6952 0.1137 0.038 Uiso 1 1 calc R
C19 C -0.6115(4) 0.7652(3) 0.2562(2) 0.0242(6) Uani 1 1 d .
C20 C -0.4884(4) 0.6692(3) 0.3176(3) 0.0276(7) Uani 1 1 d .
H7 H -0.4243 0.5996 0.2863 0.033 Uiso 1 1 calc R
C21 C 0.3116(5) 0.2635(4) 0.2373(3) 0.0395(8) Uani 1 1 d .
C22 C 0.2999(5) 0.3562(4) 0.1339(3) 0.0473(10) Uani 1 1 d .
H22A H 0.1808 0.3970 0.1186 0.071 Uiso 1 1 calc R
H22B H 0.3563 0.3147 0.0730 0.071 Uiso 1 1 calc R
H22C H 0.3546 0.4193 0.1405 0.071 Uiso 1 1 calc R
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'
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
F1 Sb1 F4 91.22(12) . .
F1 Sb1 F2 90.36(13) . .
F4 Sb1 F2 178.36(11) . .
F1 Sb1 F5 89.29(11) . .
F4 Sb1 F5 90.05(9) . .
F2 Sb1 F5 90.38(10) . .
F1 Sb1 F3 91.77(12) . .
F4 Sb1 F3 89.33(10) . .
F2 Sb1 F3 90.21(10) . .
F5 Sb1 F3 178.78(10) . .
F1 Sb1 F6 178.01(11) . .
F4 Sb1 F6 89.00(11) . .
F2 Sb1 F6 89.43(11) . .
F5 Sb1 F6 88.73(10) . .
F3 Sb1 F6 90.21(10) . .
N2 Ag1 N1 169.01(9) 1_645 .
N2 Ag1 N3 96.35(10) 1_645 .
N1 Ag1 N3 93.49(10) . .
C1 N1 C2 119.1(2) . .
C1 N1 Ag1 119.7(2) . .
C2 N1 Ag1 121.23(18) . .
N1 C1 C9 123.5(3) . .
C13 N2 C14 119.0(2) . .
C13 N2 Ag1 120.0(2) . 1_465
C14 N2 Ag1 120.49(18) . 1_465
N1 C2 C3 119.8(3) . .
N1 C2 C7 120.9(3) . .
C3 C2 C7 119.3(3) . .
C21 N3 Ag1 154.8(3) . .
C4 C3 C2 120.1(3) . .
C3 C4 C5 120.7(3) . .
C6 C5 C4 120.6(3) . .
C5 C6 C7 120.3(3) . .
C8 C7 C6 122.9(3) . .
C8 C7 C2 118.2(3) . .
C6 C7 C2 118.9(3) . .
C9 C8 C7 120.4(3) . .
C8 C9 C1 118.0(3) . .
C8 C9 C10 123.0(3) . .
C1 C9 C10 119.0(3) . .
C11 C10 C9 179.2(4) . .
C10 C11 C12 174.3(3) . .
C20 C12 C13 118.4(3) . .
C20 C12 C11 120.7(3) . .
C13 C12 C11 120.8(3) . .
N2 C13 C12 123.1(3) . .
N2 C14 C15 119.8(3) . .
N2 C14 C19 120.9(3) . .
C15 C14 C19 119.2(3) . .
C16 C15 C14 120.5(3) . .
C15 C16 C17 120.9(3) . .
C18 C17 C16 120.0(3) . .
C17 C18 C19 120.5(3) . .
C20 C19 C18 122.8(3) . .
C20 C19 C14 118.3(3) . .
C18 C19 C14 118.9(3) . .
C12 C20 C19 120.1(3) . .
N3 C21 C22 179.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F1 1.843(2) .
Sb1 F4 1.8596(19) .
Sb1 F2 1.864(2) .
Sb1 F5 1.8642(19) .
Sb1 F3 1.867(2) .
Sb1 F6 1.880(2) .
Ag1 N2 2.163(2) 1_645
Ag1 N1 2.164(2) .
Ag1 N3 2.571(3) .
N1 C1 1.319(4) .
N1 C2 1.375(4) .
C1 C9 1.420(4) .
N2 C13 1.316(4) .
N2 C14 1.379(4) .
N2 Ag1 2.163(2) 1_465
C2 C3 1.411(4) .
C2 C7 1.418(4) .
N3 C21 1.126(4) .
C3 C4 1.359(4) .
C4 C5 1.407(5) .
C5 C6 1.356(5) .
C6 C7 1.414(4) .
C7 C8 1.409(4) .
C8 C9 1.366(4) .
C9 C10 1.435(4) .
C10 C11 1.189(4) .
C11 C12 1.437(4) .
C12 C20 1.367(4) .
C12 C13 1.421(4) .
C14 C15 1.401(4) .
C14 C19 1.420(4) .
C15 C16 1.362(4) .
C16 C17 1.410(5) .
C17 C18 1.362(5) .
C18 C19 1.418(4) .
C19 C20 1.401(4) .
C21 C22 1.457(5) .
