2,2'-(9,9-Dioctyl-9<i>H</i>-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
Huang, Lin; Acta Crystallographica Section E 67 (2011) o3449–; doi:10.1107/S1600536811049452

data_2232650
_publ_section_title
;
 2,2'-(9,9-Dioctyl-9<i>H</i>-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
;
_journal_coeditor_code           FF2043
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3449
_journal_paper_doi               10.1107/S1600536811049452
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C41 H64 B2 O4'
_chemical_formula_moiety         'C41 H64 B2 O4'
_chemical_formula_sum            'C41 H64 B2 O4'
_chemical_formula_weight         642.54
_chemical_name_systematic
;
2,2'-(9,9-Dioctyl-9<i>H</i>-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-
dioxaborolane)
;
_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           SHELXL-97
_cell_angle_alpha                110.369(2)
_cell_angle_beta                 90.183(2)
_cell_angle_gamma                115.632(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8429(16)
_cell_length_b                   13.4909(17)
_cell_length_c                   14.1641(18)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.58
_cell_volume                     2039.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15861
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.9172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7119
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+0.2655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                5313
_reflns_number_total             7119
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2043.cif
_cod_data_source_block           I
_cod_database_code               2232650
_cod_database_fobs_code          2232650