Crystal Structure of the Molecular Addition Compound Diphenylchloroborane.Tetrahydrofuran
Wendy I. Cross; Matthew P. Lightfoot; Francis S. Mair; Robin G. Pritchard; Inorganic Chemistry 39 (2000) 2690–2692; doi:10.1021/ic991148q

data_4321026
_publ_section_title
;
 Crystal Structure of the Molecular Addition Compound
 Diphenylchloroborane.Tetrahydrofuran
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2690
_journal_page_last               2692
_journal_paper_doi               10.1021/ic991148q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C16 H18 B Cl O'
_chemical_formula_weight         272.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 108.324(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.087(2)
_cell_length_b                   14.019(4)
_cell_length_c                   11.680(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1412.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3133
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.3893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2135
_reflns_number_total             2481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991148q.cif
_cod_data_source_block           mat991
_cod_original_cell_volume        1412.4(6)
_cod_database_code               4321026