Crystal structure of di-μ-trihydro(pentafluorophenyl)borato-tetrakis(tetrahydrofuran)disodium
Tanaka, Ryo; Shiono, Takeshi; Acta Crystallographica Section E 76 (2020) 145–147; doi:10.1107/S2056989019017201

data_2243243
_publ_section_title
;
 Crystal structure of
 di-\m-trihydro(pentafluorophenyl)borato-tetrakis(tetrahydrofuran)disodium
;
_journal_coeditor_code           IS5529
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              145
_journal_page_last               147
_journal_paper_doi               10.1107/S2056989019017201
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Na2 (C6 F5 B H3)2 (C4 H8 O)4]'
_chemical_formula_sum            'C28 H38 B2 F10 Na2 O4'
_chemical_formula_weight         696.18
_chemical_name_systematic
;
Di-\m-trihydro(pentafluoropheny)borato-tetrakis(tetrahydrofuran)disodium
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_cell_angle_alpha                113.461(2)
_cell_angle_beta                 105.685(3)
_cell_angle_gamma                91.805(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9698(5)
_cell_length_b                   10.1104(6)
_cell_length_c                   11.5208(7)
_cell_measurement_reflns_used    4126
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.69
_cell_volume                     809.63(9)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.399
_diffrn_reflns_theta_min         2.026
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.450
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0819P)^2^+0.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                3068
_reflns_number_total             3471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5529sup1.cif
_cod_data_source_block           I
_cod_database_code               2243243
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              90864
_shelx_res_checksum              2593
_cod_database_fobs_code 2243243