1,3-Bis(2,6-diisopropylphenyl)imidazolidinium tetraphenylborate dichloromethane disolvate
Giffin, Nick A.; Hendsbee, Arthur D.; Masuda, Jason D.; Acta Crystallographica Section E 66 (2010) o2090–o2091; doi:10.1107/S1600536810028424

data_2226990
_publ_section_title
;
 1,3-Bis(2,6-diisopropylphenyl)imidazolidinium tetraphenylborate
 dichloromethane disolvate
;
_journal_coeditor_code           LH5077
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2090
_journal_page_last               o2091
_journal_paper_doi               10.1107/S1600536810028424
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H39 N2 +, C24 H20 B -, 2C H2 Cl2'
_chemical_formula_moiety         'C27 H39 N2 +, C24 H20 B -, 2(C H2 Cl2)'
_chemical_formula_sum            'C53 H63 B Cl4 N2'
_chemical_formula_weight         880.66
_chemical_melting_point_gt       472
_chemical_melting_point_lt       475
_chemical_name_systematic
;
1,3-Bis(2,6-diisopropylphenyl)imidazolidinium tetraphenylborate
dichloromethane disolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4648(14)
_cell_length_b                   10.3964(7)
_cell_length_c                   22.7524(15)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.18
_cell_volume                     5066.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17851
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          .4874
_exptl_crystal_size_mid          .3442
_exptl_crystal_size_min          .2911
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.440
_refine_ls_abs_structure_details 'Flack (1983), 3456 Friedels'
_refine_ls_abs_structure_Flack   -0.11(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8396
_refine_ls_number_restraints     892
_refine_ls_restrained_S_all      1.532
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+1.5238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                7118
_reflns_number_total             8396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2226990
_cod_database_fobs_code          2226990