#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:29:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206574.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_7206574
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 H12 Ag F3 N2 O2'
_chemical_formula_sum            'C22 H12 Ag F3 N2 O2'
_chemical_formula_weight         501.21
_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                106.904(2)
_cell_angle_beta                 95.690(2)
_cell_angle_gamma                106.701(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3343(14)
_cell_length_b                   10.0902(16)
_cell_length_c                   11.2321(18)
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.33
_cell_volume                     950.0(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.7841
_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    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0300
_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)+(0.0276P)²+0.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3305
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05753g.txt
_cod_data_source_block           bq3agtfa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206574
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05282(2) -0.05075(2) 0.16854(2) 0.05623(10) Uani 1 1 d . . .
F1 F 0.0700(11) 0.5134(7) 0.1645(10) 0.111(3) Uani 0.580(16) 1 d PD A 1
O1 O -0.0111(3) 0.1598(2) 0.1309(2) 0.0667(6) Uani 1 1 d . . .
N1 N 0.3055(2) 0.0280(2) 0.1796(2) 0.0406(5) Uani 1 1 d . . .
C1 C 0.3820(3) 0.1699(3) 0.2219(3) 0.0436(6) Uani 1 1 d . . .
H1 H 0.3273 0.2357 0.2494 0.052 Uiso 1 1 calc R . .
F2 F 0.2411(10) 0.4747(10) 0.2634(14) 0.146(5) Uani 0.580(16) 1 d PDU A 1
O2 O 0.0960(3) 0.2754(2) 0.0049(2) 0.0710(6) Uani 1 1 d . . .
N2 N 0.8959(2) 0.8757(2) 0.2963(2) 0.0383(5) Uani 1 1 d . . .
C2 C 0.3841(3) -0.0673(3) 0.1406(2) 0.0376(6) Uani 1 1 d . . .
F3 F 0.0051(17) 0.4120(6) 0.2920(11) 0.121(4) Uani 0.580(16) 1 d PDU A 1
C3 C 0.3049(3) -0.2197(3) 0.0966(3) 0.0464(6) Uani 1 1 d . . .
H8 H 0.1986 -0.2552 0.0950 0.056 Uiso 1 1 calc R . .
C4 C 0.3808(4) -0.3158(3) 0.0567(3) 0.0537(7) Uani 1 1 d . . .
H7 H 0.3272 -0.4184 0.0287 0.064 Uiso 1 1 calc R . .
C5 C 0.5369(4) -0.2653(4) 0.0563(3) 0.0559(8) Uani 1 1 d . . .
H6 H 0.5879 -0.3339 0.0268 0.067 Uiso 1 1 calc R . .
C6 C 0.6160(3) -0.1194(3) 0.0977(3) 0.0491(7) Uani 1 1 d . . .
H5 H 0.7217 -0.0865 0.0961 0.059 Uiso 1 1 calc R . .
C7 C 0.5424(3) -0.0157(3) 0.1431(2) 0.0387(6) Uani 1 1 d . . .
C8 C 0.6197(3) 0.1362(3) 0.1887(2) 0.0446(6) Uani 1 1 d . . .
H3 H 0.7262 0.1734 0.1916 0.053 Uiso 1 1 calc R . .
C9 C 0.5408(3) 0.2305(3) 0.2290(3) 0.0436(6) Uani 1 1 d . . .
C10 C 0.6098(3) 0.3877(3) 0.2727(3) 0.0499(7) Uani 1 1 d . . .
C11 C 0.6604(3) 0.5169(3) 0.3038(3) 0.0500(7) Uani 1 1 d . . .
C12 C 0.7212(3) 0.6736(3) 0.3369(3) 0.0438(6) Uani 1 1 d . . .
C13 C 0.8351(3) 0.7350(3) 0.2752(2) 0.0409(6) Uani 1 1 d . . .
H20 H 0.8693 0.6697 0.2147 0.049 Uiso 1 1 calc R . .
C14 C 0.8481(3) 0.9710(3) 0.3843(2) 0.0382(6) Uani 1 1 d . . .
C15 C 0.9114(3) 1.1228(3) 0.4078(3) 0.0461(6) Uani 1 1 d . . .
H18 H 0.9880 1.1581 0.3642 0.055 Uiso 1 1 calc R . .
C16 C 0.8637(4) 1.2188(3) 0.4923(3) 0.0583(8) Uani 1 1 d . . .
H17 H 0.9072 1.3211 0.5073 0.070 Uiso 1 1 calc R . .
C17 C 0.7519(4) 1.1696(4) 0.5574(3) 0.0639(9) Uani 1 1 d . . .
H16 H 0.7201 1.2385 0.6165 0.077 Uiso 1 1 calc R . .
C18 C 0.6878(3) 1.0237(4) 0.5372(3) 0.0564(8) Uani 1 1 d . . .
H15 H 0.6116 0.9915 0.5823 0.068 Uiso 1 1 calc R . .
C19 C 0.7339(3) 0.9195(3) 0.4492(2) 0.0431(6) Uani 1 1 d . . .
C20 C 0.6713(3) 0.7674(3) 0.4235(3) 0.0491(7) Uani 1 1 d . . .
H13 H 0.5945 0.7300 0.4661 0.059 Uiso 1 1 calc R . .
C21 C 0.0580(3) 0.2676(3) 0.1040(3) 0.0469(7) Uani 1 1 d . A .
C22 C 0.0995(5) 0.4146(4) 0.2106(4) 0.0732(10) Uani 1 1 d D . .
F3A F 0.021(2) 0.493(2) 0.206(2) 0.201(9) Uani 0.420(16) 1 d PDU A 2
F2A F 0.128(3) 0.3978(9) 0.3282(6) 0.122(6) Uani 0.420(16) 1 d PD A 2
F1A F 0.2437(14) 0.4902(12) 0.2196(12) 0.131(6) Uani 0.420(16) 1 d PDU A 2
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'
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
N1 Ag1 N2 135.80(8) . 1_445
N1 Ag1 O2 116.80(8) . 2
N2 Ag1 O2 88.83(7) 1_445 2
N1 Ag1 O1 99.76(7) . .
N2 Ag1 O1 105.27(7) 1_445 .
O2 Ag1 O1 108.68(8) 2 .
C21 O1 Ag1 134.95(19) . .
C1 N1 C2 118.2(2) . .
C1 N1 Ag1 119.82(17) . .
C2 N1 Ag1 121.97(16) . .
N1 C1 C9 124.0(2) . .
C21 O2 Ag1 109.35(19) . 2
C13 N2 C14 118.4(2) . .
C13 N2 Ag1 118.40(17) . 1_665
C14 N2 Ag1 122.71(16) . 1_665
N1 C2 C3 119.2(2) . .
N1 C2 C7 121.3(2) . .
C3 C2 C7 119.5(2) . .
C4 C3 C2 120.0(3) . .
C3 C4 C5 120.7(3) . .
C6 C5 C4 120.6(3) . .
C5 C6 C7 120.5(3) . .
C8 C7 C2 118.7(2) . .
C8 C7 C6 122.7(2) . .
C2 C7 C6 118.6(2) . .
C9 C8 C7 119.6(2) . .
C8 C9 C1 118.1(2) . .
C8 C9 C10 123.2(2) . .
C1 C9 C10 118.6(3) . .
C11 C10 C9 176.3(3) . .
C10 C11 C12 178.0(3) . .
C20 C12 C13 117.9(2) . .
C20 C12 C11 122.9(3) . .
C13 C12 C11 119.2(3) . .
N2 C13 C12 124.2(2) . .
N2 C14 C15 119.3(2) . .
N2 C14 C19 121.3(2) . .
C15 C14 C19 119.4(2) . .
C16 C15 C14 120.3(3) . .
C15 C16 C17 120.8(3) . .
C18 C17 C16 120.6(3) . .
C17 C18 C19 120.4(3) . .
C20 C19 C14 118.5(2) . .
C20 C19 C18 123.1(3) . .
C14 C19 C18 118.5(3) . .
C12 C20 C19 119.7(2) . .
O2 C21 O1 130.1(3) . .
O2 C21 C22 115.0(3) . .
O1 C21 C22 114.9(3) . .
F3A C22 F2 119.3(10) . .
F3A C22 F1A 109.3(12) . .
F2 C22 F1A 24.8(8) . .
F3A C22 F1 32.4(14) . .
F2 C22 F1 103.4(7) . .
F1A C22 F1 84.5(7) . .
F3A C22 F3 67.4(10) . .
F2 C22 F3 114.1(7) . .
F1A C22 F3 134.2(7) . .
F1 C22 F3 99.6(6) . .
F3A C22 F2A 113.9(9) . .
F2 C22 F2A 68.4(7) . .
F1A C22 F2A 93.1(8) . .
F1 C22 F2A 138.0(7) . .
F3 C22 F2A 54.0(5) . .
F3A C22 C21 118.3(8) . .
F2 C22 C21 115.6(5) . .
F1A C22 C21 108.6(6) . .
F1 C22 C21 109.8(5) . .
F3 C22 C21 112.5(4) . .
F2A C22 C21 110.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.239(2) .
Ag1 N2 2.274(2) 1_445
Ag1 O2 2.439(2) 2
Ag1 O1 2.500(2) .
F1 C22 1.329(8) .
O1 C21 1.232(3) .
N1 C1 1.318(3) .
N1 C2 1.371(3) .
C1 C9 1.415(4) .
F2 C22 1.281(8) .
O2 C21 1.219(3) .
O2 Ag1 2.439(2) 2
N2 C13 1.307(3) .
N2 C14 1.372(3) .
N2 Ag1 2.274(2) 1_665
C2 C3 1.410(3) .
C2 C7 1.413(3) .
F3 C22 1.332(6) .
C3 C4 1.359(4) .
C4 C5 1.400(4) .
C5 C6 1.356(4) .
C6 C7 1.413(4) .
C7 C8 1.402(4) .
C8 C9 1.368(4) .
C9 C10 1.438(4) .
C10 C11 1.181(4) .
C11 C12 1.435(4) .
C12 C20 1.367(4) .
C12 C13 1.418(4) .
C14 C15 1.406(3) .
C14 C19 1.411(4) .
C15 C16 1.355(4) .
C16 C17 1.391(5) .
C17 C18 1.360(4) .
C18 C19 1.417(4) .
C19 C20 1.405(4) .
C21 C22 1.526(4) .
C22 F3A 1.230(11) .
C22 F1A 1.320(11) .
C22 F2A 1.390(9) .
