1-Borabenzonitrile (B-cyanoboratabenzene).
Cade, Ian A.; Hill, Anthony F.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10563–10567; doi:10.1039/c1dt10849b

data_7016825
_publ_section_title
;
 1-Borabenzonitrile (B-cyanoboratabenzene).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10563
_journal_page_last               10567
_journal_paper_doi               10.1039/c1dt10849b
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C16 H36 N, 0.5(C12 H12), C6 H5 B N'
_chemical_formula_sum            'C28 H47 B N2'
_chemical_formula_weight         422.51
_chemical_name_common            RuCp*(C5H5B-CN)
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6193(4)
_cell_length_b                   9.6193(4)
_cell_length_c                   30.8153(9)
_cell_measurement_reflns_used    14360
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.55
_cell_volume                     2851.37(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows v. 2.01'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9043
_diffrn_reflns_theta_full        23.245
_diffrn_reflns_theta_max         23.245
_diffrn_reflns_theta_min         2.644
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8728
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.018014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1018
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1018
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1157
_reflns_number_total             2087
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.50
_oxford_diffrn_Wilson_scale      10.93
_oxford_refine_ls_r_factor_ref   0.0938
_oxford_refine_ls_scale          0.3092(5)
_oxford_reflns_number_all        2087
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c1dt10849b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 41 '
_cod_original_formula_sum        'C28 H47 B1 N2'
_cod_database_code               7016825