A Rare Example of a Krypton Difluoride Coordination Compound: [BrOF2][AsF6].2KrF2
David S. Brock; Jonathan J. Casalis de Pury; Hélène P. A. Mercier; Gary J. Schrobilgen; Bernard Silvi; Journal of the American Chemical Society 132 (2010) 3533–3542; doi:10.1021/ja9098559

data_4102049
_publ_section_title
;
 A Rare Example of a Krypton Difluoride Coordination Compound:
 [BrOF2][AsF6].2KrF2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3533
_journal_page_last               3542
_journal_paper_doi               10.1021/ja9098559
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'As Br F12 Kr2 O'
_chemical_formula_weight         566.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.446(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7166(6)
_cell_length_b                   13.6438(14)
_cell_length_c                   15.1053(15)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      68
_cell_measurement_theta_min      0
_cell_volume                     1096.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25618
_diffrn_reflns_theta_full        34.22
_diffrn_reflns_theta_max         34.22
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    14.908
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex 2, Release 2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.972
_refine_diff_density_min         -2.534
_refine_diff_density_rms         0.453
_refine_ls_extinction_coef       0.0080(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.629
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.629
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                3579
_reflns_number_total             4458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9098559_si_002.cif
_cod_data_source_block           db13final
_cod_original_cell_volume        1096.58(19)
_cod_database_code               4102049