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_7038551
_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, C33 H70 B N P2 Rh'
_chemical_formula_sum            'C65 H82 B2 F24 N P2 Rh'
_chemical_formula_weight         1519.78
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
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2016-02-18 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_diffrn_reflns_av_R_equivalents  0.0559
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_diffrn_reflns_limit_h_max       64
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_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-difluorobenzene/pentane'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     2360
_refine_ls_number_reflns         29727
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_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+24.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                27935
_reflns_number_total             29727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00197a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7038549--7038556.cif.'
_cod_database_code               7038551
_shelxl_version_number           2014-3
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