2,3,5,6-Tetrakis[3,5-bis(trifluoromethyl)phenoxy]-2,5-bis(dimethylamino)2,3,5,6-tetrabora-1,4-dioxane diethyl ether 0.667-solvate
Clegg, William; Marder, Todd B.; Nlate, Sylvain; Scott, Andrew J.; Acta Crystallographica Section C 63 (2007) o603–o605; doi:10.1107/S010827010703569X

data_2016212
_publ_section_title
;2,3,5,6-Tetrakis[3,5-bis(trifluoromethyl)phenoxy]-2,5-bis(dimethylamino)2,3,5,6-tetrabora-1,4-dioxane
 diethyl ether 0.667-solvate
;
_journal_coeditor_code           SF3048
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o603
_journal_page_last               o605
_journal_paper_doi               10.1107/S010827010703569X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C36 H26 B4 F24 N2 O6 , 0.667 C4 H10 O'
_chemical_formula_moiety         'C36 H26 B4 F24 N2 O6 , 0.667 C4 H10 O'
_chemical_formula_sum            'C38.67 H32.67 B4 F24 N2 O6.67'
_chemical_formula_weight         1131.24
_chemical_name_systematic
;2,5-Bis(dimethylamino)-2,3,5,6-tetrakis[3,5-bis(trifluoromethyl)phenoxy]-2,3,5,6-tetrabora-1,4-dioxane
 diethyl ether 0.667-solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.708(2)
_cell_angle_beta                 67.589(2)
_cell_angle_gamma                71.879(2)
_cell_formula_units_Z            3
_cell_length_a                   14.8006(10)
_cell_length_b                   15.1969(10)
_cell_length_c                   18.1644(12)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.27
_cell_volume                     3581.3(4)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2005)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1295
_refine_ls_number_reflns         12279
_refine_ls_number_restraints     2645
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                6698
_reflns_number_total             12279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3048.cif
_cod_data_source_block           I
_cod_database_code               2016212
_cod_database_fobs_code          2016212