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_4349153
_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         '(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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2203P] where P=(Fo^2^+2Fc^2^)/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
_shelx_res_checksum              62941
_shelx_hkl_checksum              13822