Two salts of the 6,6-difluoro-6<i>H</i>-dibenzo[<i>c</i>,<i>e</i>][1,2]oxaborinin-6-ide anion with different cations
Budanow, Alexandra; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 76 (2020) 1837–1840; doi:10.1107/S2056989020015066

data_2243677
_publ_section_title
;
 Two salts of the
 6,6-difluoro-6<i>H</i>-dibenzo[<i>c</i>,<i>e</i>][1,2]oxaborinin-6-ide
 anion with different cations
;
_journal_coeditor_code           HB7952
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1837
_journal_page_last               1840
_journal_paper_doi               10.1107/S2056989020015066
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'K +, C12 H8 B F2 O -'
_chemical_formula_moiety         'K +, C12 H8 B F2 O -'
_chemical_formula_sum            'C12 H8 B F2 K O'
_chemical_formula_weight         256.09
_chemical_name_common
;
Potassium 9,9-difluoro-10-oxa-9-boraphenanthren-9-ide
;
_chemical_name_systematic
;
Potassium
6,6-difluoro-6<i>H</i>-dibenzo[<i>c</i>,<i>e</i>][1,2]oxaborinin-6-ide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.226(6)
_cell_angle_gamma                90
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_cell_length_b                   6.2300(4)
_cell_length_c                   12.9294(11)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.6
_cell_volume                     1062.50(14)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2015b) and Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0345
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6459
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.573
_diffrn_reflns_theta_min         3.617
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Area; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0507P)^2^+0.1783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                1796
_reflns_number_total             1980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7952sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243677
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.893
_shelx_hkl_checksum              15576
_shelx_res_checksum              16545
_cod_database_fobs_code 2243677