Diminished electron density in the Vaska-type rhodium(I) complex <i>trans</i>-[Rh(NCBH~3~)(CO)(PPh~3~)~2~]
Galding, M. R.; Virovets, A. V.; Kazakov, I. V.; Scheer, M.; Smirnov, S. N.; Timoshkin, A. Y.; Acta Crystallographica Section C 72 (2016) 514–517; doi:10.1107/S2053229616008536

data_2020521
_publ_section_title
;
 Diminished electron density in the Vaska-type rhodium(I) complex
 <i>trans</i>-[Rh(NCBH~3~)(CO)(PPh~3~)~2~]
;
_journal_coeditor_code           LY3032
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              514
_journal_page_last               517
_journal_paper_doi               10.1107/S2053229616008536
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Rh (C H3 B N) (C O) (C18 H15 P)2]'
_chemical_formula_moiety         'C38 H33 B N O P2 Rh'
_chemical_formula_sum            'C38 H33 B N O P2 Rh'
_chemical_formula_weight         695.31
_chemical_name_systematic
Carbonyl(cyanotrihydridoborato-\k<i>N</i>)bis(triphenylphosphine-\k<i>P</i>)rhodium(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.92270(10)
_cell_length_b                   12.35000(10)
_cell_length_c                   19.79660(10)
_cell_measurement_reflns_used    33390
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.4940
_cell_measurement_theta_min      4.2140
_cell_volume                     3272.28(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.1773
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Single Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45590
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.668
_diffrn_reflns_theta_min         3.302
_exptl_absorpt_coefficient_mu    5.381
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.2342
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.0417
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0325P)^2^+1.0597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                6129
_reflns_number_total             6570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020521.cif.'
_cod_database_code               2020521
_cod_database_fobs_code          2020521
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_checksum              56848
_shelx_res_checksum              18303