#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311122.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_4311122
loop_
_publ_author_name
'Aleema Westcott'
'Nina Whitford'
'Michaele J. Hardie'
_publ_section_title
;
 Coordination Polymers with Carborane Anions: Silver Dinitrile Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3663
_journal_page_last               3672
_journal_paper_doi               10.1021/ic049849x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H8 Ag2 B2 F8 N8'
_chemical_formula_weight         653.62
_chemical_name_common            'silver bis(malonitrile) tetrafluoroborate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0144(1)
_cell_length_b                   10.1260(1)
_cell_length_c                   20.4363(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2072.36(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25923
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.5884
_exptl_absorpt_correction_T_min  0.4632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.446
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0637
_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)+(0.0719P)²+9.0574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                4455
_reflns_number_total             4707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049849xsi20040205_104059_7.cif
_cod_data_source_block           c:complex7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
C5 C -0.3282(10) 1.0259(9) 0.1350(5) 0.0395(18) Uani 1 1 d . . .
H5A H -0.3659 1.0910 0.1040 0.047 Uiso 1 1 calc R . .
H5B H -0.4035 0.9832 0.1582 0.047 Uiso 1 1 calc R . .
Ag1 Ag 0.00538(8) 0.23204(7) 0.27250(3) 0.0500(2) Uani 1 1 d . . .
Ag2 Ag -0.00964(8) 0.76583(7) 0.02165(3) 0.0483(2) Uani 1 1 d . . .
N6 N -0.0883(9) 0.6171(8) -0.0527(4) 0.0490(19) Uani 1 1 d . . .
C8 C -0.2310(10) 0.4540(10) -0.1197(5) 0.044(2) Uani 1 1 d . . .
H8A H -0.2670 0.3846 -0.0906 0.052 Uiso 1 1 calc R . .
H8B H -0.1750 0.4112 -0.1536 0.052 Uiso 1 1 calc R . .
C7 C -0.1530(9) 0.5452(9) -0.0829(5) 0.0415(19) Uani 1 1 d . . .
N2 N 0.1123(8) 0.0649(8) 0.3203(4) 0.0464(18) Uani 1 1 d . . .
N5 N 0.0800(9) 0.9310(8) -0.0402(5) 0.056(2) Uani 1 1 d . . .
C9 C -0.3436(9) 0.5281(9) -0.1516(4) 0.0397(18) Uani 1 1 d . . .
C2 C 0.2908(10) 0.4571(11) 0.1172(6) 0.047(2) Uani 1 1 d . . .
H2A H 0.3689 0.4893 0.1422 0.057 Uiso 1 1 calc R . .
H2B H 0.3235 0.4033 0.0800 0.057 Uiso 1 1 calc R . .
F1 F 0.4888(6) 0.2304(6) 0.2008(3) 0.0578(14) Uani 1 1 d . . .
F5 F 0.4689(5) 0.2346(5) 0.0505(2) 0.0474(12) Uani 1 1 d . . .
B2 B 0.4940(10) 0.2311(8) -0.0161(4) 0.0360(16) Uani 1 1 d . . .
B1 B 0.4947(13) 0.2348(9) 0.2683(4) 0.045(2) Uani 1 1 d . . .
F8 F 0.4636(8) 0.1137(6) -0.0423(3) 0.068(2) Uani 1 1 d . . .
F3 F 0.5816(7) 0.3320(8) 0.2866(4) 0.075(2) Uani 1 1 d . . .
F4 F 0.5229(10) 0.1153(8) 0.2913(4) 0.095(3) Uani 1 1 d . . .
F2 F 0.3634(6) 0.2711(10) 0.2914(3) 0.080(2) Uani 1 1 d . . .
F6 F 0.4254(9) 0.3336(7) -0.0458(4) 0.076(2) Uani 1 1 d . . .
F7 F 0.6317(6) 0.2492(10) -0.0249(3) 0.081(2) Uani 1 1 d . . .
C4 C -0.2543(8) 0.9264(10) 0.0987(4) 0.0378(18) Uani 1 1 d . . .
C11 C 0.2065(10) 1.0814(10) -0.1240(5) 0.046(2) Uani 1 1 d . . .
H11A H 0.2484 1.1584 -0.1023 0.056 Uiso 1 1 calc R . .
H11B H 0.1426 1.1142 -0.1573 0.056 Uiso 1 1 calc R . .
C1 C 0.2035(10) 0.3762(9) 0.1599(4) 0.0426(19) Uani 1 1 d . . .
C10 C 0.1370(9) 0.9998(9) -0.0758(4) 0.0418(19) Uani 1 1 d . . .
C12 C 0.1907(10) 0.0009(9) 0.3447(4) 0.041(2) Uani 1 1 d . . .
C6 C -0.2459(9) 1.0937(9) 0.1818(4) 0.0411(19) Uani 1 1 d . . .
C3 C 0.2121(9) 0.5697(9) 0.0928(4) 0.0380(18) Uani 1 1 d . . .
N1 N 0.1384(9) 0.3124(8) 0.1903(4) 0.0500(19) Uani 1 1 d . . .
N7 N -0.4239(8) 0.5895(8) -0.1750(4) 0.0448(17) Uani 1 1 d . . .
N3 N -0.1788(11) 0.1474(10) 0.2170(5) 0.063(3) Uani 1 1 d . . .
N8 N -0.1904(8) 0.8510(9) 0.0723(4) 0.0482(18) Uani 1 1 d . . .
N4 N 0.1550(8) 0.6585(8) 0.0744(4) 0.0452(17) Uani 1 1 d . . .
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
C6 C5 C4 112.3(8) . . ?
N2 Ag1 N7 125.0(3) . 2_465 ?
N2 Ag1 N1 108.2(3) . . ?
N7 Ag1 N1 105.9(3) 2_465 . ?
N2 Ag1 N3 108.4(3) . . ?
N7 Ag1 N3 103.9(3) 2_465 . ?
N1 Ag1 N3 103.5(3) . . ?
N4 Ag2 N8 123.5(3) . . ?
N4 Ag2 N6 104.7(3) . . ?
N8 Ag2 N6 106.3(3) . . ?
N4 Ag2 N5 109.4(3) . . ?
N8 Ag2 N5 106.8(3) . . ?
N6 Ag2 N5 104.5(4) . . ?
C7 N6 Ag2 165.4(8) . . ?
C7 C8 C9 108.4(8) . . ?
N6 C7 C8 178.7(10) . . ?
C12 N2 Ag1 163.7(8) . . ?
C10 N5 Ag2 169.6(7) . . ?
N7 C9 C8 176.3(10) . . ?
C3 C2 C1 108.2(8) . . ?
F8 B2 F6 112.2(8) . . ?
F8 B2 F5 112.0(7) . . ?
F6 B2 F5 108.8(8) . . ?
F8 B2 F7 106.7(9) . . ?
F6 B2 F7 109.5(8) . . ?
F5 B2 F7 107.5(7) . . ?
F4 B1 F3 115.1(9) . . ?
F4 B1 F1 109.4(8) . . ?
F3 B1 F1 108.9(9) . . ?
F4 B1 F2 108.0(10) . . ?
F3 B1 F2 107.9(8) . . ?
F1 B1 F2 107.3(8) . . ?
N8 C4 C5 176.0(10) . . ?
C10 C11 C12 107.8(8) . 2_564 ?
N1 C1 C2 177.6(11) . . ?
N5 C10 C11 176.5(11) . . ?
N2 C12 C11 179.4(11) . 2_565 ?
N3 C6 C5 177.9(11) 1_565 . ?
N4 C3 C2 177.9(10) . . ?
C1 N1 Ag1 163.6(8) . . ?
C9 N7 Ag1 154.9(7) . 2_464 ?
C6 N3 Ag1 164.3(9) 1_545 . ?
C4 N8 Ag2 158.3(7) . . ?
C3 N4 Ag2 156.2(8) . . ?
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
C5 C6 1.436(12) . ?
C5 C4 1.454(13) . ?
Ag1 N2 2.229(8) . ?
Ag1 N7 2.255(8) 2_465 ?
Ag1 N1 2.292(8) . ?
Ag1 N3 2.329(10) . ?
Ag2 N4 2.250(8) . ?
Ag2 N8 2.257(9) . ?
Ag2 N6 2.279(8) . ?
Ag2 N5 2.280(9) . ?
N6 C7 1.154(12) . ?
C8 C7 1.425(14) . ?
C8 C9 1.502(13) . ?
N2 C12 1.133(12) . ?
N5 C10 1.158(12) . ?
C9 N7 1.123(13) . ?
C2 C3 1.473(14) . ?
C2 C1 1.483(14) . ?
F1 B1 1.381(10) . ?
F5 B2 1.385(10) . ?
B2 F8 1.339(10) . ?
B2 F6 1.385(10) . ?
B2 F7 1.403(11) . ?
B1 F4 1.329(12) . ?
B1 F3 1.366(12) . ?
B1 F2 1.445(14) . ?
C4 N8 1.132(12) . ?
C11 C10 1.463(13) . ?
C11 C12 1.470(14) 2_564 ?
C1 N1 1.109(12) . ?
C12 C11 1.470(14) 2_565 ?
C6 N3 1.124(12) 1_565 ?
C3 N4 1.129(12) . ?
N7 Ag1 2.255(8) 2_464 ?
N3 C6 1.124(12) 1_545 ?
