Ammonia–triphenylborane
Dabrowski, Marek; Durka, Krzysztof; Luliński, Sergiusz; Serwatowski, Janusz; Warkocka, Jolanta; Acta Crystallographica Section E 67 (2011) o3098–; doi:10.1107/S1600536811044503

data_2232481
_publ_section_title
;
 Ammonia--triphenylborane
;
_journal_coeditor_code           TK5004
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3098
_journal_paper_doi               10.1107/S1600536811044503
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H18 B N'
_chemical_formula_moiety         'C18 H18 B N'
_chemical_formula_sum            'C18 H18 B N'
_chemical_formula_weight         259.14
_chemical_melting_point          483
_chemical_name_common            ammine-triphenylborane
_chemical_name_systematic
;
Ammonia--triphenylborane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.893(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3679(5)
_cell_length_b                   8.8238(4)
_cell_length_c                   15.7591(8)
_cell_measurement_reflns_used    745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.75
_cell_volume                     1441.53(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2010)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2010)'
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20884
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SORTAV</i>; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0462P)^2^+0.0738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                5751
_reflns_number_total             7145
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5004.cif
_cod_data_source_block           I
_cod_original_cell_volume        1441.54(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232481
_cod_database_fobs_code          2232481