#------------------------------------------------------------------------------
#$Date: 2017-08-05 21:37:47 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345909.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_4345909
loop_
_publ_author_name
'Peryshkov, Dmitry V.'
'Strauss, Steven H.'
_publ_section_title
;
 Exceptional Structural Compliance of the B12F12(2-) Superweak Anion.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4072
_journal_page_last               4083
_journal_paper_doi               10.1021/acs.inorgchem.7b00051
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C8 H12 Ag2 B12 F12 N4'
_chemical_formula_weight         737.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4426(7)
_cell_length_b                   13.6213(7)
_cell_length_c                   15.6534(8)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.32
_cell_volume                     2439.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         2.325
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M., SADABS, v. 2.10, Bruker AXS, Madison, WI
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.106
_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     94
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+2.8615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1667
_reflns_number_total             2017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00051_si_003.cif
_cod_data_source_block           ss263
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345908--4345909.cif.
;
_cod_database_code               4345909
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.794
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.000000 0.000000 0.35001(2) 0.02477(8) Uani 1 2 d S T P
F2 F -0.36423(11) 0.08336(9) 0.60510(7) 0.0283(3) Uani 1 1 d . . .
F1 F -0.11697(13) 0.05289(11) 0.500000 0.0213(3) Uani 1 2 d S T P
F3 F 0.01957(13) 0.25692(14) 0.500000 0.0280(4) Uani 1 2 d S T P
F4 F -0.12572(10) 0.19156(8) 0.33277(6) 0.0270(2) Uani 1 1 d . . .
B1 B -0.1785(2) 0.1406(2) 0.500000 0.0175(5) Uani 1 2 d S T P
B4 B -0.18202(18) 0.21766(15) 0.40767(11) 0.0187(4) Uani 1 1 d . . .
B2 B -0.31323(17) 0.15704(14) 0.55748(12) 0.0191(3) Uani 1 1 d . . .
B3 B -0.1015(2) 0.2548(2) 0.500000 0.0178(5) Uani 1 2 d S T P
N1 N 0.15968(16) 0.07545(14) 0.34117(11) 0.0293(4) Uani 1 1 d . . .
C1 C 0.25174(18) 0.10471(14) 0.33533(12) 0.0259(4) Uani 1 1 d . . .
C2 C 0.37053(19) 0.14190(18) 0.32735(15) 0.0359(5) Uani 1 1 d . . .
H2A H 0.426118 0.088779 0.338813 0.054 Uiso 1 1 calc R U .
H2B H 0.382683 0.195103 0.368543 0.054 Uiso 1 1 calc R U .
H2C H 0.382731 0.166849 0.269307 0.054 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ag Ag -0.8971 1.1015 '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'
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'
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 N1 172.44(9) . 2
N1 Ag1 Ag1 86.22(5) . 3
N1 Ag1 Ag1 86.22(5) 2 3
F1 B1 B4 121.17(11) . .
F1 B1 B4 121.17(11) . 10_556
B4 B1 B4 107.96(19) . 10_556
F1 B1 B3 119.9(2) . .
B4 B1 B3 59.98(11) . .
B4 B1 B3 59.98(11) 10_556 .
F1 B1 B2 122.87(17) . 10_556
B4 B1 B2 60.20(11) . 10_556
B4 B1 B2 108.19(16) 10_556 10_556
B3 B1 B2 108.29(16) . 10_556
F1 B1 B2 122.87(17) . .
B4 B1 B2 108.19(16) . .
B4 B1 B2 60.20(11) 10_556 .
B3 B1 B2 108.29(16) . .
B2 B1 B2 60.03(15) 10_556 .
F4 B4 B1 121.58(16) . .
F4 B4 B3 121.18(16) . .
B1 B4 B3 60.06(13) . .
F4 B4 B4 122.11(9) . 6_455
B1 B4 B4 108.00(13) . 6_455
B3 B4 B4 108.01(13) . 6_455
F4 B4 B2 121.09(15) . 13_456
B1 B4 B2 108.30(13) . 13_456
B3 B4 B2 59.99(13) . 13_456
B4 B4 B2 60.30(12) 6_455 13_456
F4 B4 B2 121.84(15) . 10_556
B1 B4 B2 60.23(12) . 10_556
B3 B4 B2 108.38(13) . 10_556
B4 B4 B2 59.98(13) 6_455 10_556
B2 B4 B2 108.64(13) 13_456 10_556
F2 B2 B3 121.92(16) . 13_456
F2 B2 B4 121.02(15) . 13_456
B3 B2 B4 59.86(11) 13_456 13_456
F2 B2 B4 121.56(15) . 10_556
B3 B2 B4 107.45(15) 13_456 10_556
B4 B2 B4 59.72(13) 13_456 10_556
F2 B2 B1 122.82(15) . .
B3 B2 B1 107.43(13) 13_456 .
B4 B2 B1 107.27(15) 13_456 .
B4 B2 B1 59.58(11) 10_556 .
F2 B2 B2 122.70(10) . 10_556
B3 B2 B2 59.82(7) 13_456 10_556
B4 B2 B2 107.72(8) 13_456 10_556
B4 B2 B2 107.66(8) 10_556 10_556
B1 B2 B2 59.99(8) . 10_556
F3 B3 B4 121.42(11) . .
F3 B3 B4 121.42(11) . 10_556
B4 B3 B4 107.92(19) . 10_556
F3 B3 B1 120.7(2) . .
B4 B3 B1 59.95(11) . .
B4 B3 B1 59.96(11) 10_556 .
F3 B3 B2 122.11(18) . 6_455
B4 B3 B2 108.38(16) . 6_455
B4 B3 B2 60.15(11) 10_556 6_455
B1 B3 B2 108.35(16) . 6_455
F3 B3 B2 122.11(18) . 13_456
B4 B3 B2 60.15(11) . 13_456
B4 B3 B2 108.38(16) 10_556 13_456
B1 B3 B2 108.35(16) . 13_456
B2 B3 B2 60.37(15) 6_455 13_456
C1 N1 Ag1 171.34(18) . .
N1 C1 C2 179.6(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.1010(19) .
Ag1 N1 2.1010(19) 2
Ag1 Ag1 3.1311(4) 3
F2 B2 1.380(2) .
F1 B1 1.387(3) .
F3 B3 1.385(3) .
F4 B4 1.384(2) .
B1 B4 1.787(2) .
B1 B4 1.787(2) 10_556
B1 B3 1.789(4) .
B1 B2 1.799(3) 10_556
B1 B2 1.799(3) .
B4 B3 1.787(3) .
B4 B4 1.788(4) 6_455
B4 B2 1.793(3) 13_456
B4 B2 1.798(3) 10_556
B2 B3 1.790(3) 13_456
B2 B2 1.799(4) 10_556
N1 C1 1.130(3) .
C1 C2 1.456(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
