Variable coordination modes and catalytic dehydrogenation of B-phenyl amine-boranes.
Kumar, Amit; Priest, Isobel K.; Hooper, Thomas N.; Weller, Andrew S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6183–6195; doi:10.1039/c6dt00197a

data_7038552
_publ_section_title
;
 Variable coordination modes and catalytic dehydrogenation of B-phenyl
 amine-boranes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6183
_journal_page_last               6195
_journal_paper_doi               10.1039/c6dt00197a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 B F24, C38 H46 B N P2 Rh'
_chemical_formula_sum            'C70 H58 B2 F24 N P2 Rh'
_chemical_formula_weight         1555.64
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.04(3)
_cell_angle_beta                 94.17(3)
_cell_angle_gamma                95.59(3)
_cell_formula_units_Z            2
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_cell_length_b                   13.326(3)
_cell_length_c                   20.491(4)
_cell_measurement_reflns_used    15028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     3423.4(14)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28059
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         5.122
_exptl_absorpt_coefficient_mu    0.404
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            red
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_exptl_crystal_description       block
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'Re-crystallisation from solvent: Dichloromethane/pentane'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         15589
_refine_ls_number_restraints     648
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+5.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13130
_reflns_number_total             15589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00197a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7038549--7038556.cif.'
_cod_original_cell_volume        3423.4(13)
_cod_database_code               7038552
_shelxl_version_number           2014-3
_shelx_res_checksum              53412