1:1 Adducts of 4-picoline with methylcatecholborane and phenylcatecholborane
Clegg, William; Scott, Andrew J.; Souza, Fábio E.S.; Marder, Todd B.; Acta Crystallographica Section C 55 (1999) 1885–1888; doi:10.1107/S0108270199010343

data_2009099
_publ_section_title
;
 1:1 Adducts of 4-picoline with methylcatecholborane and
 phenylcatecholborane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1885
_journal_page_last               1888
_journal_paper_doi               10.1107/S0108270199010343
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C18 H16 B N O2'
_chemical_formula_weight         289.13
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.087(3)
_cell_angle_beta                 106.477(3)
_cell_angle_gamma                94.123(3)
_cell_formula_units_Z            4
_cell_length_a                   9.7290(13)
_cell_length_b                   10.3311(14)
_cell_length_c                   15.589(2)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      1.97
_cell_volume                     1497.4(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_theta_max         28.43
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_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.34
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_refine_diff_density_max         0.31
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1994)'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0644
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2009099