Solid solution of <i>cis</i>-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene‒<i>cis</i>-2-(1,3,2-benzodioxaborolan-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene‒hexane solvate (1/1/1)
Bramham, George; Batsanov, Andrei S.; Marder, Todd B.; Norman, Nicholas C.; Acta Crystallographica Section E 63 (2007) o2367–o2369; doi:10.1107/S1600536807014110

data_2213499
_publ_section_title
;Solid solution of
 <i>cis</i>-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene--<i>cis</i>-2-(1,3,2-benzodioxaborolan-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene--hexane
 solvate (1/1/1)
;
_journal_coeditor_code           PK2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2367
_journal_page_last               o2369
_journal_paper_doi               10.1107/S1600536807014110
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'C28 H24 B2 F6 O4 , C28 H32 B2 F6 O4 , C6 H14'
_chemical_formula_moiety
'C28 H24 B2 F6 O4 , C28 H32 B2 F6 O4 , C6 H14'
_chemical_formula_sum            'C62 H70 B4 F12 O8'
_chemical_formula_weight         1214.42
_chemical_name_systematic
;cis-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-
(trifluoromethyl)phenyl]ethene--
cis-2-(1,3,2-benzodioxaborolan-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-
2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene--hexane
 (1/1/1)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.598(2)
_cell_length_b                   6.4631(5)
_cell_length_c                   28.535(3)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     2966.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31871
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1336P)^2^+0.6651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2575
_reflns_number_gt                3598
_reflns_number_total             6813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2213499
_cod_database_fobs_code          2213499