#------------------------------------------------------------------------------
#$Date: 2017-04-04 06:13:26 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345600.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_4345600
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            'C4 H8 Ag2 B12 Cl8 F12'
_chemical_formula_weight         913.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 97.762(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6082(4)
_cell_length_b                   10.3304(4)
_cell_length_c                   11.6143(5)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.65
_cell_volume                     1261.11(9)
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0107
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66095
_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         32.573
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6659
_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    2.405
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0186P)²+0.5729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4400
_reflns_number_total             4598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00051_si_002.cif
_cod_data_source_block           ss277_renumbered
_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 
;
_cod_database_code               4345600
_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   0.559
_shelx_estimated_absorpt_t_max   0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
B6 B 1.15749(10) 0.54132(11) 0.51021(10) 0.01105(18) Uani 1 1 d . .
Ag1 Ag 0.43040(2) 0.71471(2) 0.67514(2) 0.01971(3) Uani 1 1 d . .
Cl4 Cl 0.38174(3) 0.52529(3) 0.81771(3) 0.02004(6) Uani 1 1 d . .
Cl2 Cl 0.54548(3) 0.73111(4) 0.46442(3) 0.03074(8) Uani 1 1 d . .
Cl3 Cl 0.63117(3) 0.53761(4) 0.74130(3) 0.02840(7) Uani 1 1 d . .
Cl1 Cl 0.35146(3) 0.90668(3) 0.52600(3) 0.02204(6) Uani 1 1 d . .
F5 F 0.82795(6) 0.68479(7) 0.61982(6) 0.01554(12) Uani 1 1 d . .
F2 F 0.88232(6) 0.37217(7) 0.27048(6) 0.01671(13) Uani 1 1 d . .
F1 F 0.81611(6) 0.66806(7) 0.33381(6) 0.01538(12) Uani 1 1 d . .
B1 B 0.89551(10) 0.59213(11) 0.41026(10) 0.01135(18) Uani 1 1 d . .
B2 B 0.93431(10) 0.42935(11) 0.37330(10) 0.01127(18) Uani 1 1 d . .
B5 B 0.90332(10) 0.60220(11) 0.56536(10) 0.01107(18) Uani 1 1 d . .
F6 F 1.28433(6) 0.57737(7) 0.51849(6) 0.01492(12) Uani 1 1 d . .
B3 B 1.05160(10) 0.55460(11) 0.37676(10) 0.01114(18) Uani 1 1 d . .
F3 F 1.08847(6) 0.60286(7) 0.27480(6) 0.01553(12) Uani 1 1 d . .
F4 F 1.06109(7) 0.79094(6) 0.48934(7) 0.01636(13) Uani 1 1 d . .
B4 B 1.03327(10) 0.66092(11) 0.49503(10) 0.01128(18) Uani 1 1 d . .
C1 C 0.41414(12) 0.82766(14) 0.40989(11) 0.0225(2) Uani 1 1 d D .
H2 H 0.3468(16) 0.7753(17) 0.3701(16) 0.027 Uiso 1 1 d D U
H1 H 0.4426(17) 0.8935(16) 0.3594(15) 0.027 Uiso 1 1 d D U
C2 C 0.53546(13) 0.45514(14) 0.83117(12) 0.0236(2) Uani 1 1 d D .
H4 H 0.5230(18) 0.3658(15) 0.8061(16) 0.028 Uiso 1 1 d D U
H3 H 0.5737(17) 0.4643(19) 0.9131(13) 0.028 Uiso 1 1 d D U
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
F6 B6 B1 122.68(9) . 3_766
F6 B6 B3 121.89(9) . .
B1 B6 B3 107.52(8) 3_766 .
F6 B6 B2 121.47(9) . 3_766
B1 B6 B2 60.11(6) 3_766 3_766
B3 B6 B2 107.35(7) . 3_766
F6 B6 B4 120.91(9) . .
B1 B6 B4 107.61(8) 3_766 .
B3 B6 B4 59.80(6) . .
B2 B6 B4 59.55(6) 3_766 .
F6 B6 B5 122.42(8) . 3_766
B1 B6 B5 60.01(6) 3_766 3_766
B3 B6 B5 59.95(6) . 3_766
B2 B6 B5 108.15(8) 3_766 3_766
B4 B6 B5 108.00(7) . 3_766
Cl4 Ag1 Cl1 150.874(10) . .
Cl4 Ag1 Cl3 63.769(9) . .
Cl1 Ag1 Cl3 143.833(10) . .
Cl4 Ag1 Cl2 135.388(11) . .
Cl1 Ag1 Cl2 62.679(10) . .
Cl3 Ag1 Cl2 83.063(10) . .
C2 Cl4 Ag1 95.87(4) . .
C1 Cl2 Ag1 86.18(4) . .
C2 Cl3 Ag1 90.04(4) . .
C1 Cl1 Ag1 91.95(4) . .
F1 B1 B6 124.15(8) . 3_766
F1 B1 B3 118.92(9) . .
B6 B1 B3 107.98(8) 3_766 .
F1 B1 B4 120.53(9) . .
B6 B1 B4 108.11(8) 3_766 .
B3 B1 B4 59.83(6) . .
F1 B1 B5 123.59(9) . .
B6 B1 B5 60.16(6) 3_766 .
B3 B1 B5 108.14(8) . .
B4 B1 B5 60.19(6) . .
F1 B1 B2 121.12(9) . .
B6 B1 B2 60.07(6) 3_766 .
B3 B1 B2 59.87(6) . .
B4 B1 B2 107.80(8) . .
B5 B1 B2 108.23(8) . .
F2 B2 B4 121.77(9) . 3_766
F2 B2 B3 121.61(9) . .
B4 B2 B3 107.78(8) 3_766 .
F2 B2 B6 122.04(8) . 3_766
B4 B2 B6 60.26(6) 3_766 3_766
B3 B2 B6 107.87(8) . 3_766
F2 B2 B1 122.01(9) . .
B4 B2 B1 107.95(8) 3_766 .
B3 B2 B1 59.98(6) . .
B6 B2 B1 59.82(6) 3_766 .
F2 B2 B5 120.92(9) . 3_766
B4 B2 B5 60.23(6) 3_766 3_766
B3 B2 B5 59.87(6) . 3_766
B6 B2 B5 108.61(8) 3_766 3_766
B1 B2 B5 108.20(8) . 3_766
F5 B5 B3 121.89(9) . 3_766
F5 B5 B1 123.01(9) . .
B3 B5 B1 107.31(8) 3_766 .
F5 B5 B6 122.82(8) . 3_766
B3 B5 B6 59.88(6) 3_766 3_766
B1 B5 B6 59.83(6) . 3_766
F5 B5 B4 121.76(9) . .
B3 B5 B4 107.01(7) 3_766 .
B1 B5 B4 59.90(6) . .
B6 B5 B4 107.62(8) 3_766 .
F5 B5 B2 120.83(9) . 3_766
B3 B5 B2 59.76(6) 3_766 3_766
B1 B5 B2 107.35(8) . 3_766
B6 B5 B2 107.73(8) 3_766 3_766
B4 B5 B2 59.39(6) . 3_766
F3 B3 B4 120.42(9) . .
F3 B3 B2 120.98(9) . .
B4 B3 B2 108.26(8) . .
F3 B3 B6 123.30(8) . .
B4 B3 B6 60.24(6) . .
B2 B3 B6 108.44(8) . .
F3 B3 B1 118.81(9) . .
B4 B3 B1 60.11(6) . .
B2 B3 B1 60.16(6) . .
B6 B3 B1 108.54(8) . .
F3 B3 B5 123.52(9) . 3_766
B4 B3 B5 108.52(8) . 3_766
B2 B3 B5 60.36(6) . 3_766
B6 B3 B5 60.17(6) . 3_766
B1 B3 B5 108.73(8) . 3_766
F4 B4 B2 122.17(9) . 3_766
F4 B4 B3 120.99(9) . .
B2 B4 B3 107.98(8) 3_766 .
F4 B4 B1 121.54(9) . .
B2 B4 B1 108.15(8) 3_766 .
B3 B4 B1 60.05(6) . .
F4 B4 B6 121.03(8) . .
B2 B4 B6 60.19(6) 3_766 .
B3 B4 B6 59.95(6) . .
B1 B4 B6 108.27(8) . .
F4 B4 B5 122.15(9) . .
B2 B4 B5 60.38(6) 3_766 .
B3 B4 B5 108.10(8) . .
B1 B4 B5 59.91(6) . .
B6 B4 B5 108.67(8) . .
Cl2 C1 Cl1 110.22(7) . .
Cl2 C1 H2 110.7(11) . .
Cl1 C1 H2 107.0(12) . .
Cl2 C1 H1 108.5(11) . .
Cl1 C1 H1 108.3(11) . .
H2 C1 H1 112.0(16) . .
Cl3 C2 Cl4 110.21(7) . .
Cl3 C2 H4 110.2(11) . .
Cl4 C2 H4 106.0(12) . .
Cl3 C2 H3 109.2(11) . .
Cl4 C2 H3 107.4(11) . .
H4 C2 H3 113.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B6 F6 1.3869(12) .
B6 B1 1.7917(16) 3_766
B6 B3 1.7924(16) .
B6 B2 1.7962(16) 3_766
B6 B4 1.7976(16) .
B6 B5 1.7976(16) 3_766
Ag1 Cl4 2.6586(3) .
Ag1 Cl1 2.6913(3) .
Ag1 Cl3 2.8341(4) .
Ag1 Cl2 2.8837(4) .
Cl4 C2 1.7720(13) .
Cl2 C1 1.7603(14) .
Cl3 C2 1.7699(14) .
Cl1 C1 1.7802(14) .
F5 B5 1.3799(13) .
F2 B2 1.3789(13) .
F1 B1 1.3824(13) .
B1 B3 1.7937(15) .
B1 B4 1.7947(16) .
B1 B5 1.7950(16) .
B1 B2 1.7969(16) .
B2 B4 1.7845(17) 3_766
B2 B3 1.7917(16) .
B2 B5 1.8026(16) 3_766
B5 B3 1.7937(16) 3_766
B5 B4 1.8000(16) .
B3 F3 1.3889(13) .
B3 B4 1.7897(16) .
F4 B4 1.3787(13) .
C1 H2 0.963(14) .
C1 H1 0.972(14) .
C2 H4 0.972(14) .
C2 H3 0.987(14) .
