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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200213.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_7200213
loop_
_publ_author_name
'MacKinnon, Craig D.'
'Parent, Shawna L. M.'
'Mawhinney, Robert C.'
'Assoud, Abdeljalil'
'Robertson, Craig M.'
_publ_section_title
;
 5,5′-Dicyano-2,2′-bithiophene and
 3,3′-dicyanobiphenyl: off-axis rod-like ligands for silver(I)
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              160
_journal_paper_doi               10.1039/b810479d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C17.5 H16 Ag B F4 N2'
_chemical_formula_weight         449.00
_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                 108.114(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8779(14)
_cell_length_b                   14.465(2)
_cell_length_c                   13.422(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1638.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18925
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.076
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0384
_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)+(0.0356P)²+1.8329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4475
_reflns_number_total             5016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810479d.txt
_cod_data_source_block           cdm13_0m
_cod_original_cell_volume        1638.1(4)
_cod_original_sg_symbol_H-M      P2_1/c
_cod_original_formula_sum        'C17.50 H16 Ag B F4 N2'
_cod_database_code               7200213
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 0.39423(3) 0.025797(12) 0.087112(19) 0.05377(10) Uani 1 1 d . . .
B1 B 0.7538(3) 0.2295(2) 0.1789(2) 0.0433(6) Uani 1 1 d . . .
F1 F 0.90222(18) 0.20891(13) 0.24302(17) 0.0664(5) Uani 1 1 d . A .
F2 F 0.6729(2) 0.28122(14) 0.23116(17) 0.0672(5) Uani 1 1 d . A .
F3 F 0.6731(2) 0.14594(17) 0.1490(2) 0.0848(7) Uani 1 1 d . A .
F4A F 0.7775(13) 0.3164(10) 0.1171(8) 0.0785(12) Uani 0.287(8) 1 d PU A 1
F4B F 0.7624(5) 0.2664(4) 0.0889(3) 0.0785(12) Uani 0.713(8) 1 d PU A 2
N1 N 0.4980(2) -0.10637(12) 0.11314(16) 0.0356(4) Uani 1 1 d . . .
N2 N 0.3192(2) -0.83543(12) 0.07039(16) 0.0358(4) Uani 1 1 d . . .
C1 C 0.5286(2) -0.18300(14) 0.12452(16) 0.0301(4) Uani 1 1 d . . .
C2 C 0.5679(2) -0.27926(13) 0.14083(15) 0.0278(3) Uani 1 1 d . . .
C3 C 0.4465(2) -0.34426(13) 0.12187(16) 0.0279(3) Uani 1 1 d . . .
H3A H 0.3390 -0.3250 0.0956 0.034 Uiso 1 1 calc R . .
C4 C 0.4827(2) -0.43746(12) 0.14141(15) 0.0266(3) Uani 1 1 d . . .
C5 C 0.6422(2) -0.46332(13) 0.17928(17) 0.0311(4) Uani 1 1 d . . .
H5A H 0.6687 -0.5267 0.1933 0.037 Uiso 1 1 calc R . .
C6 C 0.7623(2) -0.39829(14) 0.19679(18) 0.0341(4) Uani 1 1 d . . .
H6A H 0.8698 -0.4176 0.2221 0.041 Uiso 1 1 calc R . .
C7 C 0.7269(2) -0.30542(14) 0.17778(17) 0.0310(4) Uani 1 1 d . . .
H7A H 0.8089 -0.2606 0.1896 0.037 Uiso 1 1 calc R . .
C8 C 0.3539(2) -0.50691(13) 0.12406(15) 0.0264(3) Uani 1 1 d . . .
C9 C 0.2053(3) -0.48304(14) 0.13177(18) 0.0341(4) Uani 1 1 d . . .
H9A H 0.1854 -0.4208 0.1464 0.041 Uiso 1 1 calc R . .
C10 C 0.0866(3) -0.54848(16) 0.1184(2) 0.0390(5) Uani 1 1 d . . .
H10A H -0.0142 -0.5302 0.1224 0.047 Uiso 1 1 calc R . .
C11 C 0.1133(3) -0.64025(15) 0.09937(18) 0.0355(4) Uani 1 1 d . . .
H11A H 0.0326 -0.6855 0.0911 0.043 Uiso 1 1 calc R . .
C12 C 0.2619(2) -0.66417(13) 0.09281(16) 0.0290(4) Uani 1 1 d . . .
C13 C 0.3808(2) -0.59881(13) 0.10327(15) 0.0274(3) Uani 1 1 d . . .
H13A H 0.4799 -0.6167 0.0963 0.033 Uiso 1 1 calc R . .
C14 C 0.2942(2) -0.75954(14) 0.07879(17) 0.0312(4) Uani 1 1 d . . .
C15 C 0.9150(3) 0.0545(2) 0.0245(2) 0.0479(6) Uani 1 1 d . . .
C16 C 0.9075(6) -0.0005(5) 0.1086(5) 0.0507(12) Uani 0.50 1 d P . .
C17 C 1.0056(4) 0.0876(3) -0.1281(3) 0.0670(9) Uani 1 1 d . . .
C18 C 0.9223(6) 0.1074(4) -0.0595(5) 0.0531(14) Uani 0.50 1 d P . .
C19 C 0.9955(6) 0.0329(4) -0.0419(4) 0.0455(11) Uani 0.50 1 d P . .
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'
B B 0.0013 0.0007 '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'
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
N1 Ag1 N2 172.79(7) . 1_565 ?
F4B B1 F1 109.9(3) . . ?
F4B B1 F2 115.3(3) . . ?
F1 B1 F2 110.6(3) . . ?
F4B B1 F3 104.7(4) . . ?
F1 B1 F3 107.5(2) . . ?
F2 B1 F3 108.4(2) . . ?
F4B B1 F4A 31.3(4) . . ?
F1 B1 F4A 104.4(5) . . ?
F2 B1 F4A 90.6(5) . . ?
F3 B1 F4A 133.4(5) . . ?
C1 N1 Ag1 168.37(18) . . ?
C14 N2 Ag1 168.25(19) . 1_545 ?
N1 C1 C2 179.0(2) . . ?
C3 C2 C7 121.47(17) . . ?
C3 C2 C1 119.30(17) . . ?
C7 C2 C1 119.22(18) . . ?
C4 C3 C2 119.93(17) . . ?
C3 C4 C5 118.43(17) . . ?
C3 C4 C8 120.27(17) . . ?
C5 C4 C8 121.28(16) . . ?
C6 C5 C4 121.25(18) . . ?
C7 C6 C5 120.56(18) . . ?
C6 C7 C2 118.36(18) . . ?
C13 C8 C9 118.32(18) . . ?
C13 C8 C4 120.34(17) . . ?
C9 C8 C4 121.30(17) . . ?
C10 C9 C8 121.26(19) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 C12 117.98(19) . . ?
C13 C12 C11 121.92(18) . . ?
C13 C12 C14 119.36(18) . . ?
C11 C12 C14 118.68(18) . . ?
C12 C13 C8 119.76(18) . . ?
N2 C14 C12 178.0(2) . . ?
C19 C15 C18 54.3(3) . . ?
C19 C15 C16 124.9(4) . . ?
C18 C15 C16 179.0(4) . . ?
C19 C15 C19 62.2(4) . 3_755 ?
C18 C15 C19 116.5(4) . 3_755 ?
C16 C15 C19 62.8(4) . 3_755 ?
C15 C16 C17 118.7(4) . 3_755 ?
C15 C16 C19 61.0(3) . 3_755 ?
C17 C16 C19 57.7(3) 3_755 3_755 ?
C18 C17 C19 52.5(4) . . ?
C18 C17 C16 115.0(4) . 3_755 ?
C19 C17 C16 62.5(4) . 3_755 ?
C19 C18 C17 65.8(4) . . ?
C19 C18 C15 61.2(4) . . ?
C17 C18 C15 127.0(4) . . ?
C18 C19 C15 64.5(5) . . ?
C18 C19 C17 61.7(4) . . ?
C15 C19 C17 126.2(5) . . ?
C18 C19 C19 127.9(8) . 3_755 ?
C15 C19 C19 63.4(4) . 3_755 ?
C17 C19 C19 170.4(8) . 3_755 ?
C18 C19 C15 177.7(6) . 3_755 ?
C15 C19 C15 117.8(4) . 3_755 ?
C17 C19 C15 115.9(5) . 3_755 ?
C19 C19 C15 54.5(4) 3_755 3_755 ?
C18 C19 C16 121.5(6) . 3_755 ?
C15 C19 C16 174.0(5) . 3_755 ?
C17 C19 C16 59.7(4) . 3_755 ?
C19 C19 C16 110.7(7) 3_755 3_755 ?
C15 C19 C16 56.2(4) 3_755 3_755 ?
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 N1 2.1037(18) . ?
Ag1 N2 2.1048(18) 1_565 ?
B1 F4B 1.344(4) . ?
B1 F1 1.364(3) . ?
B1 F2 1.372(3) . ?
B1 F3 1.398(4) . ?
B1 F4A 1.556(11) . ?
N1 C1 1.140(3) . ?
N2 C14 1.132(3) . ?
N2 Ag1 2.1048(18) 1_545 ?
C1 C2 1.436(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.392(2) . ?
C4 C5 1.399(3) . ?
C4 C8 1.485(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.385(3) . ?
C8 C13 1.394(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.391(3) . ?
C12 C14 1.433(3) . ?
C15 C19 1.340(7) . ?
C15 C18 1.380(7) . ?
C15 C16 1.400(7) . ?
C15 C19 1.473(6) 3_755 ?
C16 C17 1.458(8) 3_755 ?
C16 C19 1.498(8) 3_755 ?
C17 C18 1.379(8) . ?
C17 C19 1.427(6) . ?
C17 C16 1.458(8) 3_755 ?
C18 C19 1.242(7) . ?
C19 C19 1.456(10) 3_755 ?
C19 C15 1.473(6) 3_755 ?
C19 C16 1.498(8) 3_755 ?
