Structures of M<sub>2</sub>(SO<sub>2</sub>)<sub>6</sub>B<sub>12</sub>F<sub>12</sub> (M = Ag or K) and Ag<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>B<sub>12</sub>F<sub>12</sub>: Comparison of the Coordination of SO<sub>2</sub> versus H<sub>2</sub>O and of B<sub>12</sub>F<sub>12</sub><sup>2-</sup> versus Other Weakly Coordinating Anions to Metal Ions in the Solid State.
Malischewski, Moritz; Peryshkov, Dmitry V.; Bukovsky, Eric V.; Seppelt, Konrad; Strauss, Steven H.; Inorganic chemistry 55 (2016) 12254–12262; doi:10.1021/acs.inorgchem.6b01980

data_4349152
_publ_section_title
;
 Structures of
 M<sub>2</sub>(SO<sub>2</sub>)<sub>6</sub>B<sub>12</sub>F<sub>12</sub> (M
 = Ag or K) and
 Ag<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>B<sub>12</sub>F<sub>12</sub>:
 Comparison of the Coordination of SO<sub>2</sub> versus H<sub>2</sub>O
 and of B<sub>12</sub>F<sub>12</sub><sup>2-</sup> 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         K2B12F12*6SO2
_chemical_formula_sum            'C0 H0 B12 F12 K2 O12 S6'
_chemical_formula_weight         820.28
_chemical_name_common            dikalium_dodekafluorido_closo_dodekaborate
_chemical_name_systematic
dikalium_dodekafluorido_closo_dodekaborate_sulfurdioxide_solvate
_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'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.339(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.377(3)
_cell_length_b                   10.327(3)
_cell_length_c                   13.725(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      21.
_cell_measurement_theta_min      2.1
_cell_volume                     1318.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker_CCD
_diffrn_measurement_method       omega_scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15750
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_min         2.476
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_2000_NT_Software_Reference_Manual
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             796
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.7703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3370
_reflns_number_total             4028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01980_si_004.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1318.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349152
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              31958
_shelx_hkl_checksum              68488