Nitrile coordination to rhodium does not lead to C—H activation
Jiao, Yunzhe; Brennessel, William W.; Jones, William D.; Acta Crystallographica Section C 72 (2016) 850–852; doi:10.1107/S2053229616006859

data_2020608
_publ_section_title
;
 Nitrile coordination to rhodium does not lead to C---H activation
;
_journal_coeditor_code           YP3115
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              850
_journal_page_last               852
_journal_paper_doi               10.1107/S2053229616006859
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Rh (C15 H22 B1 N6) (C5 H9 N1) (C3 H9 P)]'
_chemical_formula_moiety         'C23 H40 B N7 P Rh'
_chemical_formula_sum            'C23 H40 B N7 P Rh'
_chemical_formula_weight         559.31
_chemical_name_common            jonyj35
_chemical_name_systematic
(Pentanenitrile-\k<i>N</i>)(trimethylphosphane-\k<i>P</i>)[tris(3,5-dimethylimidazol-1-yl)hydroborato-\k^2^<i>N</i>^2^,<i>N</i>^2'^]rhodium(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 95.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4544(8)
_cell_length_b                   15.0084(14)
_cell_length_c                   10.6904(10)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.35
_cell_volume                     1349.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
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SHELXTL (Sheldrick, 2008b)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008b)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD Platform'
_diffrn_measurement_method       '\w scans'
_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  0.0876
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36418
_diffrn_reflns_theta_full        36.320
_diffrn_reflns_theta_max         36.317
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_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6971
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                9022
_reflns_number_total             12861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3115sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020608.cif.'
_cod_database_code               2020608
_cod_database_fobs_code          2020608
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.932
_shelx_hkl_checksum              53840
_shelx_res_checksum              44508
_shelxl_version_number           .2012