Planarized B-Phenylborataanthracene: Structural and Electronic Impacts of Coplanar-Constraint
Tomokatsu Kushida; Zhiguo Zhou; Atsushi Wakamiya; Shigehiro Yamaguchi; Chem.Commun. 48 (2012) 10715–; doi:10.1039/c2cc35874c

data_7108505
_publ_section_title
;
 Planarized B-Phenylborataanthracene: Structural and Electronic Impacts of
 Coplanar-Constraint
;
_journal_name_full               Chem.Commun.
_journal_page_first              10715
_journal_paper_doi               10.1039/c2cc35874c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C25 H22 B, C16 H32 Li O4'
_chemical_formula_sum            'C41 H54 B Li O4'
_chemical_formula_weight         628.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   10.938(16)
_cell_length_b                   34.75(3)
_cell_length_c                   57.15(6)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    123.1500
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.3490
_cell_volume                     21521(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  VariMax
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1538
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            97827
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2563
_refine_ls_number_reflns         31987
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.1098
_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^)+(0.1456P)^2^+20.4549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.3531
_reflns_number_gt                16034
_reflns_number_total             31987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35874c.txt
_cod_data_source_block           compound_2Li
_cod_original_cell_volume        21521(43)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7108505