#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:29:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206572.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_7206572
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, B F4 '
_chemical_formula_sum            'C22 H15 Ag B F4 N3'
_chemical_formula_weight         516.05
_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
_audit_update_record
;
2011-02-23 # Formatted by publCIF
;
_cell_angle_alpha                69.3670(10)
_cell_angle_beta                 81.976(2)
_cell_angle_gamma                85.836(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9915(9)
_cell_length_b                   11.7916(15)
_cell_length_c                   13.0707(16)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.89
_cell_volume                     998.3(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11270
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.7415
_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    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0306
_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)+(0.0320P)²+0.6393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3816
_reflns_number_total             4283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05753g.txt
_cod_data_source_block           bq3agbf4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206572
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 0.73403(3) 0.578288(17) 0.535524(16) 0.02242(8) Uani 1 1 d . . .
N1 N 0.8047(3) 0.38890(19) 0.60944(18) 0.0193(5) Uani 1 1 d . . .
C1 C 0.7881(4) 0.3146(2) 0.5562(2) 0.0190(5) Uani 1 1 d . . .
H1 H 0.7676 0.3485 0.4809 0.023 Uiso 1 1 calc R . .
N2 N 0.7140(3) -0.23240(19) 0.43947(17) 0.0182(4) Uani 1 1 d . . .
C2 C 0.8368(4) 0.3415(2) 0.7182(2) 0.0172(5) Uani 1 1 d . . .
N3 N 0.4315(4) 0.5745(2) 0.6744(2) 0.0308(6) Uani 1 1 d . . .
C3 C 0.8585(4) 0.4198(3) 0.7753(2) 0.0235(6) Uani 1 1 d . . .
H3 H 0.8520 0.5051 0.7388 0.028 Uiso 1 1 calc R . .
C4 C 0.8893(4) 0.3731(3) 0.8838(2) 0.0272(6) Uani 1 1 d . . .
H4 H 0.9050 0.4266 0.9219 0.033 Uiso 1 1 calc R . .
C5 C 0.8979(4) 0.2470(3) 0.9395(2) 0.0277(6) Uani 1 1 d . . .
H5 H 0.9179 0.2159 1.0150 0.033 Uiso 1 1 calc R . .
C6 C 0.8778(4) 0.1695(3) 0.8857(2) 0.0232(6) Uani 1 1 d . . .
H6 H 0.8842 0.0845 0.9240 0.028 Uiso 1 1 calc R . .
C7 C 0.8473(4) 0.2139(2) 0.7733(2) 0.0174(5) Uani 1 1 d . . .
C8 C 0.8274(4) 0.1374(2) 0.7143(2) 0.0199(5) Uani 1 1 d . . .
H8 H 0.8335 0.0519 0.7496 0.024 Uiso 1 1 calc R . .
C9 C 0.7991(4) 0.1863(2) 0.6054(2) 0.0189(5) Uani 1 1 d . . .
C10 C 0.7773(4) 0.1142(2) 0.5404(2) 0.0225(6) Uani 1 1 d . . .
C11 C 0.7570(4) 0.0535(2) 0.4861(2) 0.0216(6) Uani 1 1 d . . .
C12 C 0.7311(4) -0.0250(2) 0.4280(2) 0.0193(5) Uani 1 1 d . . .
C13 C 0.7356(4) -0.1521(2) 0.4855(2) 0.0191(5) Uani 1 1 d . . .
H13 H 0.7552 -0.1805 0.5610 0.023 Uiso 1 1 calc R . .
C14 C 0.6844(3) -0.1935(2) 0.3300(2) 0.0166(5) Uani 1 1 d . . .
C15 C 0.6627(4) -0.2784(2) 0.2800(2) 0.0204(5) Uani 1 1 d . . .
H15 H 0.6668 -0.3626 0.3219 0.025 Uiso 1 1 calc R . .
C16 C 0.6358(4) -0.2412(3) 0.1716(2) 0.0232(6) Uani 1 1 d . . .
H16 H 0.6220 -0.2995 0.1383 0.028 Uiso 1 1 calc R . .
C17 C 0.6282(4) -0.1164(3) 0.1087(2) 0.0235(6) Uani 1 1 d . . .
H17 H 0.6113 -0.0913 0.0329 0.028 Uiso 1 1 calc R . .
C18 C 0.6450(4) -0.0317(2) 0.1555(2) 0.0224(6) Uani 1 1 d . . .
H18 H 0.6362 0.0520 0.1127 0.027 Uiso 1 1 calc R . .
C19 C 0.6756(4) -0.0677(2) 0.2679(2) 0.0187(5) Uani 1 1 d . . .
C20 C 0.6994(4) 0.0154(2) 0.3193(2) 0.0207(5) Uani 1 1 d . . .
H20 H 0.6935 0.1000 0.2790 0.025 Uiso 1 1 calc R . .
C21 C 0.3830(4) 0.5820(3) 0.7588(2) 0.0268(6) Uani 1 1 d . . .
C22 C 0.3200(5) 0.5914(3) 0.8658(3) 0.0415(8) Uani 1 1 d . . .
H22A H 0.1945 0.6344 0.8644 0.062 Uiso 1 1 calc R . .
H22B H 0.4150 0.6363 0.8840 0.062 Uiso 1 1 calc R . .
H22C H 0.3080 0.5100 0.9215 0.062 Uiso 1 1 calc R . .
F1A F 0.810(2) 0.6596(11) 0.9111(11) 0.106(5) Uani 0.525(19) 1 d PD A 1
B1A B 0.7994(6) 0.7524(3) 0.8271(3) 0.0375(9) Uani 0.525(19) 1 d PD A 1
F2A F 0.6315(9) 0.8057(6) 0.7926(12) 0.085(4) Uani 0.525(19) 1 d PD A 1
F3A F 0.917(2) 0.8420(14) 0.8222(13) 0.063(4) Uani 0.525(19) 1 d PD A 1
F4A F 0.880(2) 0.7124(6) 0.7354(6) 0.073(3) Uani 0.525(19) 1 d PD A 1
F1B F 0.943(2) 0.8284(16) 0.8120(16) 0.057(4) Uani 0.475(19) 1 d PD A 2
B1B B 0.7994(6) 0.7524(3) 0.8271(3) 0.0375(9) Uani 0.475(19) 1 d PD A 2
F2B F 0.6288(10) 0.7937(12) 0.8769(17) 0.119(5) Uani 0.475(19) 1 d PD A 2
F3B F 0.8207(17) 0.6458(10) 0.9215(8) 0.043(2) Uani 0.475(19) 1 d PD A 2
F4B F 0.758(2) 0.7207(10) 0.7477(7) 0.079(4) Uani 0.475(19) 1 d PD 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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
N2 Ag1 N1 168.63(8) 1_565 .
N2 Ag1 N3 96.67(8) 1_565 .
N1 Ag1 N3 94.70(8) . .
C1 N1 C2 119.1(2) . .
C1 N1 Ag1 119.65(17) . .
C2 N1 Ag1 120.37(17) . .
N1 C1 C9 123.5(2) . .
C13 N2 C14 119.5(2) . .
C13 N2 Ag1 118.99(17) . 1_545
C14 N2 Ag1 121.45(17) . 1_545
N1 C2 C3 119.7(2) . .
N1 C2 C7 120.5(2) . .
C3 C2 C7 119.8(2) . .
C21 N3 Ag1 142.4(2) . .
C4 C3 C2 120.0(3) . .
C3 C4 C5 120.8(3) . .
C6 C5 C4 120.2(3) . .
C5 C6 C7 120.8(3) . .
C8 C7 C6 122.8(2) . .
C8 C7 C2 118.8(2) . .
C6 C7 C2 118.4(2) . .
C9 C8 C7 119.8(2) . .
C8 C9 C1 118.2(2) . .
C8 C9 C10 122.9(2) . .
C1 C9 C10 118.8(2) . .
C11 C10 C9 179.3(3) . .
C10 C11 C12 176.3(3) . .
C20 C12 C13 118.1(2) . .
C20 C12 C11 123.5(2) . .
C13 C12 C11 118.4(2) . .
N2 C13 C12 123.2(2) . .
N2 C14 C15 119.9(2) . .
N2 C14 C19 120.3(2) . .
C15 C14 C19 119.8(2) . .
C16 C15 C14 120.5(2) . .
C15 C16 C17 120.2(3) . .
C18 C17 C16 120.6(2) . .
C17 C18 C19 120.4(2) . .
C20 C19 C14 118.8(2) . .
C20 C19 C18 122.8(2) . .
C14 C19 C18 118.4(2) . .
C12 C20 C19 120.1(2) . .
N3 C21 C22 179.6(3) . .
F1A B1A F2A 123.7(9) . .
F1A B1A F3A 113.0(10) . .
F2A B1A F3A 107.4(8) . .
F1A B1A F4A 104.3(8) . .
F2A B1A F4A 101.1(5) . .
F3A B1A F4A 105.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.146(2) 1_565
Ag1 N1 2.149(2) .
Ag1 N3 2.580(3) .
N1 C1 1.316(3) .
N1 C2 1.376(3) .
C1 C9 1.421(4) .
N2 C13 1.314(3) .
N2 C14 1.381(3) .
N2 Ag1 2.146(2) 1_545
C2 C3 1.404(4) .
C2 C7 1.423(3) .
N3 C21 1.139(4) .
C3 C4 1.370(4) .
C4 C5 1.409(4) .
C5 C6 1.359(4) .
C6 C7 1.417(4) .
C7 C8 1.402(4) .
C8 C9 1.371(4) .
C9 C10 1.426(4) .
C10 C11 1.199(4) .
C11 C12 1.424(4) .
C12 C20 1.374(4) .
C12 C13 1.421(4) .
C14 C15 1.402(4) .
C14 C19 1.419(3) .
C15 C16 1.364(4) .
C16 C17 1.412(4) .
C17 C18 1.361(4) .
C18 C19 1.421(4) .
C19 C20 1.400(4) .
C21 C22 1.447(4) .
F1A B1A 1.254(12) .
B1A F2A 1.348(6) .
B1A F3A 1.364(14) .
B1A F4A 1.466(8) .
