2,5,8,11-Tetramethyl-2,5,8,11-tetraazadodecane-2,11-diium bis[hydroxytris(pentafluorophenyl)borate] benzene 2.5-solvate
Butcher, Ray J.; Purdy, Andrew P.; IUCrData 7 (2022) x221049–; doi:10.1107/S2414314622010495

data_1567903
_publ_section_title
;
 2,5,8,11-Tetramethyl-2,5,8,11-tetraazadodecane-2,11-diium
 bis[hydroxytris(pentafluorophenyl)borate] benzene 2.5-solvate
;
_journal_coeditor_code           BT4128
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x221049
_journal_paper_doi               10.1107/S2414314622010495
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C12 H32 N4 2+, 2C18 H B F15 O -, 2.5C6 H6'
_chemical_formula_moiety         'C12 H32 N4 2+, 2(C18 H B F15 O -), 2.5(C6 H6)'
_chemical_formula_sum            'C63 H49 B2 F30 N4 O2'
_chemical_formula_weight         1485.68
_chemical_name_systematic
;
2,5,8,11-Tetramethyl-2,5,8,11-tetraazadodecane-2,11-diium
bis[hydroxytris(pentafluorophenyl)borate] benzene 2.5-solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                79.729(3)
_cell_angle_beta                 77.923(3)
_cell_angle_gamma                83.103(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4436(5)
_cell_length_b                   17.3961(9)
_cell_length_c                   17.8229(9)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.78
_cell_volume                     3104.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29409
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         2.493
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       needle
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         11027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                6339
_reflns_number_total             11027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4128.cif
_cod_data_source_block           I
_cod_database_code               1567903
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              84477
_shelx_res_checksum              39318