#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/75/2237589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237589
loop_
_publ_author_name
'Crundwell, Guy'
_publ_section_title
;
 Bis[2-(thiophen-2-yl)quinoxaline-κN⁴]silver(I)
 tetrafluoridoborate
;
_journal_coeditor_code           ZS2248
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m164
_journal_paper_doi               10.1107/S1600536813004510
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag (C12 H8 N2 S)2] B F4'
_chemical_formula_moiety         'C24 H16 Ag N4 S2 +, B F4 -'
_chemical_formula_sum            'C24 H16 Ag B F4 N4 S2'
_chemical_formula_weight         619.21
_chemical_melting_point          395
_chemical_name_systematic
;
Bis[2-(thiophen-2-yl)quinoxaline-κN⁴]silver(I) tetrafluoridoborate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.991(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1249(19)
_cell_length_b                   13.1972(16)
_cell_length_c                   13.739(2)
_cell_measurement_reflns_used    7201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.3756
_cell_measurement_theta_min      4.2471
_cell_volume                     2495.5(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3 CCD'
_diffrn_measurement_method       'ω 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30081
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         33.43
_diffrn_reflns_theta_min         4.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0544
_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)+(0.1425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                2670
_reflns_number_total             4624
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2248.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237589
_cod_database_fobs_code          2237589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 1.2500 0.2500 0.5000 0.0834(2) Uani d S 1 2 . .
N N1 1.11733(17) 0.16642(18) 0.44213(18) 0.0522(5) Uani d . 1 1 . .
C C1 1.0346(2) 0.2103(2) 0.4009(2) 0.0519(6) Uani d . 1 1 . .
H H1 1.0308 0.2806 0.4034 0.062 Uiso calc R 1 1 . .
C C8 0.95133(18) 0.15564(19) 0.35281(18) 0.0456(5) Uani d . 1 1 . .
N N2 0.95235(14) 0.05545(16) 0.34896(15) 0.0439(4) Uani d . 1 1 . .
C C7 1.03648(17) 0.00867(19) 0.39162(17) 0.0423(5) Uani d . 1 1 . .
C C2 1.12040(17) 0.0612(2) 0.43877(18) 0.0457(5) Uani d . 1 1 . .
C C3 1.2080(2) 0.0087(3) 0.4793(2) 0.0599(7) Uani d . 1 1 . .
H H3 1.2637 0.0441 0.5099 0.072 Uiso calc R 1 1 . .
C C4 1.2094(2) -0.0938(3) 0.4727(3) 0.0680(8) Uani d . 1 1 . .
H H4 1.2666 -0.1288 0.4990 0.082 Uiso calc R 1 1 . .
C C5 1.1263(3) -0.1472(2) 0.4270(3) 0.0661(8) Uani d . 1 1 . .
H H5 1.1289 -0.2175 0.4234 0.079 Uiso calc R 1 1 . .
C C6 1.0418(2) -0.0988(2) 0.3877(2) 0.0527(6) Uani d . 1 1 . .
H H6 0.9870 -0.1360 0.3581 0.063 Uiso calc R 1 1 . .
S S1 0.76065(6) 0.13484(8) 0.25355(7) 0.0682(3) Uani d . 1 1 . .
C C9 0.8619(2) 0.2074(2) 0.3038(2) 0.0526(6) Uani d . 1 1 . .
C C10 0.8465(3) 0.3134(3) 0.2847(2) 0.0727(10) Uani d . 1 1 . .
H H10 0.8920 0.3644 0.3053 0.087 Uiso calc R 1 1 . .
C C11 0.7490(3) 0.3275(3) 0.2284(3) 0.0787(11) Uani d . 1 1 . .
H H11 0.7233 0.3909 0.2081 0.094 Uiso calc R 1 1 . .
C C12 0.6976(3) 0.2410(3) 0.2073(3) 0.0757(11) Uani d . 1 1 . .
H H12 0.6336 0.2394 0.1708 0.091 Uiso calc R 1 1 . .
B B1 1.0011(7) 0.5432(7) 0.4307(12) 0.174(6) Uani d PDU 0.50 1 A -1
F F1 1.0535(5) 0.4612(6) 0.4342(12) 0.234(7) Uani d PDU 0.50 1 A -1
F F2 0.9766(15) 0.5583(11) 0.5186(14) 0.405(13) Uani d PDU 0.50 1 A -1
F F3 0.9165(7) 0.5285(7) 0.3685(14) 0.331(10) Uani d PDU 0.50 1 A -1
F F4 1.0358(6) 0.6261(5) 0.4077(10) 0.244(7) Uani d PDU 0.50 1 A -1
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'
S S 0.1246 0.1234 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 N1 7_756 179.998(2) no
C1 N1 C2 . 117.2(2) no
C1 N1 Ag1 . 123.11(18) no
C2 N1 Ag1 . 119.34(18) no
N1 C1 C8 . 122.9(3) no
N1 C1 H1 . 118.5 no
C8 C1 H1 . 118.5 no
N2 C8 C1 . 120.9(2) no
N2 C8 C9 . 117.7(2) no
C1 C8 C9 . 121.4(2) no
C8 N2 C7 . 117.1(2) no
N2 C7 C2 . 123.1(2) no
N2 C7 C6 . 119.3(2) no
C2 C7 C6 . 117.7(2) no
N1 C2 C7 . 118.7(2) no
N1 C2 C3 . 120.3(2) no
C7 C2 C3 . 120.9(3) no
C4 C3 C2 . 119.0(3) no
C4 C3 H3 . 120.5 no
C2 C3 H3 . 120.5 no
C3 C4 C5 . 120.8(3) no
C3 C4 H4 . 119.6 no
C5 C4 H4 . 119.6 no
C6 C5 C4 . 121.3(3) no
C6 C5 H5 . 119.4 no
C4 C5 H5 . 119.4 no
C5 C6 C7 . 120.3(3) no
C5 C6 H6 . 119.8 no
C7 C6 H6 . 119.8 no
C12 S1 C9 . 90.6(2) no
C10 C9 C8 . 128.5(3) no
C10 C9 S1 . 112.9(2) no
C8 C9 S1 . 118.5(2) no
C9 C10 C11 . 108.3(4) no
C9 C10 H10 . 125.8 no
C11 C10 H10 . 125.8 no
C12 C11 C10 . 114.4(4) no
C12 C11 H11 . 122.8 no
C10 C11 H11 . 122.8 no
C11 C12 S1 . 113.8(3) no
C11 C12 H12 . 123.1 no
S1 C12 H12 . 123.1 no
F4 B1 F1 . 118.4(9) no
F4 B1 F3 . 108.1(11) no
F1 B1 F3 . 109.0(9) no
F4 B1 F2 . 106.8(10) no
F1 B1 F2 . 110.4(12) no
F3 B1 F2 . 103.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.166(2) no
Ag1 N1 7_756 2.166(2) no
N1 C1 . 1.313(4) no
N1 C2 . 1.391(3) no
C1 C8 . 1.411(4) no
C1 H1 . 0.9300 no
C8 N2 . 1.323(3) no
C8 C9 . 1.460(4) no
N2 C7 . 1.350(3) no
C7 C2 . 1.400(3) no
C7 C6 . 1.421(4) no
C2 C3 . 1.418(4) no
C3 C4 . 1.357(5) no
C3 H3 . 0.9300 no
C4 C5 . 1.391(5) no
C4 H4 . 0.9300 no
C5 C6 . 1.355(4) no
C5 H5 . 0.9300 no
C6 H6 . 0.9300 no
S1 C12 . 1.705(3) no
S1 C9 . 1.731(3) no
C9 C10 . 1.432(5) no
C10 C11 . 1.432(6) no
C10 H10 . 0.9300 no
C11 C12 . 1.349(6) no
C11 H11 . 0.9300 no
C12 H12 . 0.9300 no
B1 F4 . 1.267(11) no
B1 F1 . 1.307(11) no
B1 F3 . 1.317(11) no
B1 F2 . 1.343(13) no
