#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:31:14 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/91/4349153.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_4349153
loop_
_publ_author_name
'Malischewski, Moritz'
'Peryshkov, Dmitry V.'
'Bukovsky, Eric V.'
'Seppelt, Konrad'
'Strauss, Steven H.'
_publ_section_title
;
 Structures of
 M₂(SO₂)₆B₁₂F₁₂ (M
 = Ag or K) and
 Ag₂(H₂O)₄B₁₂F₁₂:
 Comparison of the Coordination of SO₂ versus H₂O
 and of B₁₂F₁₂²⁻ versus Other Weakly
 Coordinating Anions to Metal Ions in the Solid State.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12254
_journal_page_last               12262
_journal_paper_doi               10.1021/acs.inorgchem.6b01980
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '(B12 F12), Ag2 H8 O4'
_chemical_formula_sum            'Ag2 B12 F12 H8 O4'
_chemical_formula_weight         645.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4428(7)
_cell_length_b                   10.9458(5)
_cell_length_c                   14.0126(7)
_cell_measurement_reflns_used    6430
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      5.05
_cell_volume                     1599.38(15)
_computing_cell_refinement       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_collection       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_reduction        'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_molecular_graphics    'SHELXTL, v. 6.12 UNIX, Bruker AXS'
_computing_publication_material  'SHELXTL, v. 6.12 UNIX, Bruker AXS'
_computing_structure_refinement  'SHELXTL, v. 6.12 UNIX, Bruker AXS'
_computing_structure_solution    'SHELXTL, v. 6.12 UNIX, Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Kappa APEX2 diffractometer'
_diffrn_measurement_method       'omega and phi 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4578
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Sheldrick, G. M., SADABS, v. 2.10, Bruker AXS, Madison, WI

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.2203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2156
_reflns_number_total             3333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01980_si_002.cif
_cod_data_source_block           ss274
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349153
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
Ag1 Ag 0.22242(6) 0.23083(6) 0.23577(4) 0.0285(2) Uani 1 1 d .
Ag2 Ag 0.27832(6) 0.23287(5) 0.49048(4) 0.02034(18) Uani 1 1 d .
O1 O 0.0931(5) 0.2621(4) 0.3708(3) 0.0177(10) Uani 1 1 d D
H1A H 0.039(2) 0.212(2) 0.3749(4) 0.027 Uiso 1 1 calc RD
H1B H 0.0632(14) 0.328(3) 0.3723(3) 0.027 Uiso 1 1 calc RD
O2 O 0.3998(5) 0.2482(4) 0.3524(3) 0.0174(11) Uani 1 1 d D
H2A H 0.448(2) 0.196(2) 0.3488(4) 0.026 Uiso 1 1 calc RD
H2B H 0.4346(17) 0.310(3) 0.3494(4) 0.026 Uiso 1 1 calc RD
O3 O 0.2050(5) 0.1057(4) 0.0976(3) 0.0174(11) Uani 1 1 d D
H3A H 0.140(3) 0.0861(10) 0.0856(7) 0.026 Uiso 1 1 calc RD
H3B H 0.248(2) 0.053(3) 0.1005(3) 0.026 Uiso 1 1 calc RD
O4 O 0.2827(5) 0.0990(4) 0.6252(3) 0.0214(11) Uani 1 1 d D
H4A H 0.348(3) 0.0726(14) 0.6375(7) 0.032 Uiso 1 1 calc RD
H4B H 0.233(2) 0.049(2) 0.6206(4) 0.032 Uiso 1 1 calc RD
F1 F 0.5503(4) 0.3952(3) -0.0076(3) 0.0216(9) Uani 1 1 d .
F5 F 0.6438(4) 0.1244(3) -0.0656(3) 0.0160(8) Uani 1 1 d .
F6 F 0.8521(4) 0.3599(3) -0.0619(3) 0.0152(8) Uani 1 1 d .
F7 F 0.9412(4) 0.0951(3) 0.0215(3) 0.0164(8) Uani 1 1 d .
F9 F 0.9381(4) 0.1006(3) 0.2475(3) 0.0171(8) Uani 1 1 d .
F8 F 1.0248(4) 0.3383(3) 0.1309(3) 0.0168(8) Uani 1 1 d .
F2 F 0.5472(4) 0.4111(3) 0.2212(3) 0.0146(8) Uani 1 1 d .
F10 F 0.8472(4) 0.3747(3) 0.3091(3) 0.0150(8) Uani 1 1 d .
F3 F 0.6378(4) 0.1434(3) 0.3054(3) 0.0156(8) Uani 1 1 d .
F4 F 0.7045(4) -0.0279(3) 0.1282(3) 0.0173(9) Uani 1 1 d .
F12 F 0.4637(4) 0.1631(3) 0.1115(3) 0.0160(8) Uani 1 1 d .
F11 F 0.7869(4) 0.5304(3) 0.1166(3) 0.0164(8) Uani 1 1 d .
B2 B 0.6376(7) 0.3398(6) 0.1788(5) 0.0107(14) Uani 1 1 d .
B1 B 0.6396(7) 0.3332(6) 0.0489(5) 0.0096(14) Uani 1 1 d .
B6 B 0.8013(7) 0.3102(6) 0.0184(5) 0.0096(14) Uani 1 1 d .
B5 B 0.6909(7) 0.1825(7) 0.0168(5) 0.0106(15) Uani 1 1 d .
B7 B 0.8517(8) 0.1639(6) 0.0650(5) 0.0130(15) Uani 1 1 d .
B8 B 0.8995(7) 0.3006(6) 0.1274(5) 0.0102(15) Uani 1 1 d .
B4 B 0.7221(7) 0.0973(6) 0.1243(5) 0.0105(15) Uani 1 1 d .
B9 B 0.8523(7) 0.1686(6) 0.1933(5) 0.0105(14) Uani 1 1 d .
B3 B 0.6877(8) 0.1934(7) 0.2246(5) 0.0126(15) Uani 1 1 d .
B10 B 0.7990(7) 0.3188(6) 0.2257(5) 0.0122(15) Uani 1 1 d .
B11 B 0.7687(7) 0.4049(6) 0.1175(5) 0.0126(15) Uani 1 1 d .
B12 B 0.5902(8) 0.2014(6) 0.1154(5) 0.0116(15) 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
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O3 Ag1 O2 128.43(16) . .
O3 Ag1 O1 134.62(16) . .
O2 Ag1 O1 84.21(17) . .
O3 Ag1 O4 86.30(15) . 4_565
O2 Ag1 O4 98.63(16) . 4_565
O1 Ag1 O4 123.14(16) . 4_565
O2 Ag2 O4 134.33(17) . .
O2 Ag2 O3 129.91(15) . 4_566
O4 Ag2 O3 87.25(16) . 4_566
O2 Ag2 O1 82.71(16) . .
O4 Ag2 O1 125.95(16) . .
O3 Ag2 O1 93.53(16) 4_566 .
Ag1 O1 Ag2 93.58(17) . .
Ag1 O1 H1A 113.0 . .
Ag2 O1 H1A 113.0 . .
Ag1 O1 H1B 113.0 . .
Ag2 O1 H1B 113.0 . .
H1A O1 H1B 110.4 . .
Ag2 O2 Ag1 96.99(18) . .
Ag2 O2 H2A 112.4 . .
Ag1 O2 H2A 112.4 . .
Ag2 O2 H2B 112.4 . .
Ag1 O2 H2B 112.4 . .
H2A O2 H2B 109.9 . .
Ag1 O3 Ag2 94.02(15) . 4_565
Ag1 O3 H3A 112.9 . .
Ag2 O3 H3A 112.9 4_565 .
Ag1 O3 H3B 112.9 . .
Ag2 O3 H3B 112.9 4_565 .
H3A O3 H3B 110.3 . .
Ag2 O4 Ag1 92.17(16) . 4_566
Ag2 O4 H4A 113.3 . .
Ag1 O4 H4A 113.3 4_566 .
Ag2 O4 H4B 113.3 . .
Ag1 O4 H4B 113.3 4_566 .
H4A O4 H4B 110.6 . .
F2 B2 B10 124.4(5) . .
F2 B2 B3 122.9(5) . .
B10 B2 B3 60.2(4) . .
F2 B2 B11 122.4(5) . .
B10 B2 B11 60.1(4) . .
B3 B2 B11 108.0(5) . .
F2 B2 B12 120.5(6) . .
B10 B2 B12 107.4(5) . .
B3 B2 B12 59.7(4) . .
B11 B2 B12 106.9(5) . .
F2 B2 B1 119.8(5) . .
B10 B2 B1 107.5(5) . .
B3 B2 B1 107.6(5) . .
B11 B2 B1 59.3(4) . .
B12 B2 B1 59.6(4) . .
F1 B1 B6 123.7(5) . .
F1 B1 B11 124.2(5) . .
B6 B1 B11 59.7(4) . .
F1 B1 B5 120.8(5) . .
B6 B1 B5 60.8(4) . .
B11 B1 B5 108.1(5) . .
F1 B1 B12 119.3(6) . .
B6 B1 B12 108.1(5) . .
B11 B1 B12 107.4(5) . .
B5 B1 B12 59.6(4) . .
F1 B1 B2 120.9(5) . .
B6 B1 B2 107.9(5) . .
B11 B1 B2 59.7(4) . .
B5 B1 B2 107.8(5) . .
B12 B1 B2 59.9(4) . .
F6 B6 B11 120.3(5) . .
F6 B6 B1 123.4(5) . .
B11 B6 B1 60.5(4) . .
F6 B6 B8 119.3(6) . .
B11 B6 B8 59.7(4) . .
B1 B6 B8 108.0(5) . .
F6 B6 B7 121.9(5) . .
B11 B6 B7 107.5(5) . .
B1 B6 B7 107.6(5) . .
B8 B6 B7 59.8(4) . .
F6 B6 B5 124.4(5) . .
B11 B6 B5 108.1(5) . .
B1 B6 B5 60.1(4) . .
B8 B6 B5 107.5(5) . .
B7 B6 B5 59.4(4) . .
F5 B5 B4 120.3(5) . .
F5 B5 B7 123.1(5) . .
B4 B5 B7 59.8(4) . .
F5 B5 B12 120.0(6) . .
B4 B5 B12 59.9(4) . .
B7 B5 B12 107.4(5) . .
F5 B5 B1 122.2(5) . .
B4 B5 B1 108.1(5) . .
B7 B5 B1 107.2(5) . .
B12 B5 B1 60.4(4) . .
F5 B5 B6 124.2(5) . .
B4 B5 B6 107.8(5) . .
B7 B5 B6 59.9(4) . .
B12 B5 B6 107.5(5) . .
B1 B5 B6 59.1(4) . .
F7 B7 B4 122.4(5) . .
F7 B7 B5 123.0(6) . .
B4 B7 B5 60.1(4) . .
F7 B7 B8 119.9(6) . .
B4 B7 B8 108.3(5) . .
B5 B7 B8 108.7(5) . .
F7 B7 B6 121.5(6) . .
B4 B7 B6 108.6(5) . .
B5 B7 B6 60.7(4) . .
B8 B7 B6 60.1(4) . .
F7 B7 B9 119.7(6) . .
B4 B7 B9 60.5(4) . .
B5 B7 B9 109.1(5) . .
B8 B7 B9 60.1(4) . .
B6 B7 B9 108.8(5) . .
F8 B8 B11 122.5(5) . .
F8 B8 B7 120.6(6) . .
B11 B8 B7 107.8(5) . .
F8 B8 B10 122.5(6) . .
B11 B8 B10 60.6(4) . .
B7 B8 B10 108.0(5) . .
F8 B8 B6 120.9(5) . .
B11 B8 B6 59.7(4) . .
B7 B8 B6 60.1(4) . .
B10 B8 B6 108.5(5) . .
F8 B8 B9 120.7(5) . .
B11 B8 B9 108.9(5) . .
B7 B8 B9 60.1(4) . .
B10 B8 B9 60.3(4) . .
B6 B8 B9 108.9(5) . .
F4 B4 B12 122.1(6) . .
F4 B4 B7 121.9(6) . .
B12 B4 B7 108.0(5) . .
F4 B4 B5 122.1(5) . .
B12 B4 B5 60.2(4) . .
B7 B4 B5 60.1(4) . .
F4 B4 B3 120.9(5) . .
B12 B4 B3 59.9(4) . .
B7 B4 B3 108.2(5) . .
B5 B4 B3 108.5(5) . .
F4 B4 B9 120.3(5) . .
B12 B4 B9 108.5(5) . .
B7 B4 B9 60.2(4) . .
B5 B4 B9 108.9(5) . .
B3 B4 B9 60.4(4) . .
F9 B9 B8 122.3(6) . .
F9 B9 B7 120.5(6) . .
B8 B9 B7 59.7(4) . .
F9 B9 B10 124.0(6) . .
B8 B9 B10 59.5(4) . .
B7 B9 B10 107.1(5) . .
F9 B9 B4 121.1(5) . .
B8 B9 B4 107.0(5) . .
B7 B9 B4 59.3(4) . .
B10 B9 B4 107.2(5) . .
F9 B9 B3 123.3(6) . .
B8 B9 B3 107.0(5) . .
B7 B9 B3 107.0(5) . .
B10 B9 B3 59.6(4) . .
B4 B9 B3 59.9(4) . .
F3 B3 B12 119.7(6) . .
F3 B3 B10 124.4(6) . .
B12 B3 B10 107.9(5) . .
F3 B3 B2 122.0(5) . .
B12 B3 B2 60.6(4) . .
B10 B3 B2 59.8(4) . .
F3 B3 B4 120.4(5) . .
B12 B3 B4 59.5(4) . .
B10 B3 B4 107.2(5) . .
B2 B3 B4 108.0(5) . .
F3 B3 B9 122.8(6) . .
B12 B3 B9 107.6(5) . .
B10 B3 B9 59.8(4) . .
B2 B3 B9 108.0(5) . .
B4 B3 B9 59.7(4) . .
F10 B10 B8 119.8(6) . .
F10 B10 B2 122.9(6) . .
B8 B10 B2 108.1(5) . .
F10 B10 B3 123.3(6) . .
B8 B10 B3 108.3(5) . .
B2 B10 B3 60.0(4) . .
F10 B10 B9 120.8(6) . .
B8 B10 B9 60.1(4) . .
B2 B10 B9 108.8(5) . .
B3 B10 B9 60.6(4) . .
F10 B10 B11 121.2(5) . .
B8 B10 B11 59.5(4) . .
B2 B10 B11 60.2(4) . .
B3 B10 B11 107.9(5) . .
B9 B10 B11 108.0(5) . .
F11 B11 B6 122.5(5) . .
F11 B11 B8 122.0(6) . .
B6 B11 B8 60.6(4) . .
F11 B11 B1 121.8(6) . .
B6 B11 B1 59.8(4) . .
B8 B11 B1 108.2(5) . .
F11 B11 B2 120.3(6) . .
B6 B11 B2 108.9(5) . .
B8 B11 B2 108.0(5) . .
B1 B11 B2 60.9(4) . .
F11 B11 B10 120.6(5) . .
B6 B11 B10 108.7(5) . .
B8 B11 B10 59.9(4) . .
B1 B11 B10 108.4(5) . .
B2 B11 B10 59.7(4) . .
F12 B12 B4 122.7(5) . .
F12 B12 B5 122.2(6) . .
B4 B12 B5 59.9(4) . .
F12 B12 B3 121.0(6) . .
B4 B12 B3 60.6(4) . .
B5 B12 B3 108.8(5) . .
F12 B12 B1 121.3(5) . .
B4 B12 B1 107.8(5) . .
B5 B12 B1 60.0(4) . .
B3 B12 B1 108.3(5) . .
F12 B12 B2 120.5(6) . .
B4 B12 B2 108.1(5) . .
B5 B12 B2 108.6(5) . .
B3 B12 B2 59.7(4) . .
B1 B12 B2 60.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O3 2.371(5) .
Ag1 O2 2.411(5) .
Ag1 O1 2.408(5) .
Ag1 O4 2.524(5) 4_565
Ag2 O2 2.377(5) .
Ag2 O4 2.388(5) .
Ag2 O3 2.467(4) 4_566
Ag2 O1 2.511(5) .
O1 H1A 0.7892 .
O1 H1B 0.7892 .
O2 H2A 0.7679 .
O2 H2B 0.7679 .
O3 Ag2 2.467(4) 4_565
O3 H3A 0.7250 .
O3 H3B 0.7250 .
O4 Ag1 2.524(5) 4_566
O4 H4A 0.7551 .
O4 H4B 0.7551 .
F1 B1 1.370(8) .
F5 B5 1.385(8) .
F6 B6 1.382(8) .
F7 B7 1.369(8) .
F9 B9 1.365(8) .
F8 B8 1.371(8) .
F2 B2 1.383(8) .
F10 B10 1.389(8) .
F3 B3 1.385(8) .
F4 B4 1.384(7) .
F12 B12 1.385(9) .
F11 B11 1.387(8) .
B2 B10 1.791(11) .
B2 B3 1.794(10) .
B2 B11 1.801(10) .
B2 B12 1.811(10) .
B2 B1 1.823(10) .
B1 B6 1.782(10) .
B1 B11 1.794(10) .
B1 B5 1.799(10) .
B1 B12 1.807(10) .
B6 B11 1.780(10) .
B6 B8 1.795(10) .
B6 B7 1.797(10) .
B6 B5 1.812(10) .
B5 B4 1.786(10) .
B5 B7 1.788(11) .
B5 B12 1.792(10) .
B7 B4 1.782(11) .
B7 B8 1.790(10) .
B7 B9 1.798(10) .
B8 B11 1.779(11) .
B8 B10 1.787(10) .
B8 B9 1.798(10) .
B4 B12 1.786(10) .
B4 B3 1.806(10) .
B4 B9 1.803(10) .
B9 B10 1.801(10) .
B9 B3 1.816(11) .
B3 B12 1.794(11) .
B3 B10 1.798(10) .
B10 B11 1.799(10) .
