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_4349151
_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         Ag2B12F12*6SO2
_chemical_formula_sum            'C0 Ag B6 F6 O6 S3'
_chemical_formula_weight         478.91
_chemical_name_common            disilver_dodekafluorido_closo_dodekaborate
_chemical_name_systematic
disilver_dodekafluorido_closo_dodekaborate_with_sulfurdioxide
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.96(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.150(10)
_cell_length_b                   10.184(12)
_cell_length_c                   13.487(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.
_cell_measurement_theta_min      2.1
_cell_volume                     1248(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         2.513
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            lightbrown
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             908
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0413
_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/[\s^2^(Fo^2^)+(0.0636P)^2^+6.1321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3462
_reflns_number_total             3796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01980_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1247(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349151
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   Bruker_2000_NT_Software_Reference_Manual
_shelx_res_checksum              16098
_shelx_hkl_checksum              75417