Transfer hydrogenation with abnormal dicarbene rhodium(iii) complexes containing ancillary and modular poly-pyridine ligands.
Farrell, Kevin; Melle, Philipp; Gossage, Robert A.; Müller-Bunz, Helge; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4570–4579; doi:10.1039/c5dt04656d

data_7038186
_publ_section_title
;
 Transfer hydrogenation with abnormal dicarbene rhodium(iii) complexes
 containing ancillary and modular poly-pyridine ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4570
_journal_page_last               4579
_journal_paper_doi               10.1039/c5dt04656d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C30 H35 I N7 Rh, 2 (I), 2 (C H2 Cl2)'
_chemical_formula_sum            'C32 H39 Cl4 I3 N7 Rh'
_chemical_formula_weight         1147.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-11 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                85.577(3)
_cell_angle_beta                 78.000(3)
_cell_angle_gamma                80.837(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0304(3)
_cell_length_b                   13.3992(4)
_cell_length_c                   14.0098(4)
_cell_measurement_reflns_used    29090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1000
_cell_measurement_theta_min      3.1980
_cell_volume                     1997.46(10)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            81077
_diffrn_reflns_theta_full        77.29
_diffrn_reflns_theta_max         77.29
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    24.378
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.2880
_exptl_crystal_size_mid          0.1335
_exptl_crystal_size_min          0.0384
_platon_squeeze_details
; 
 PLATON: A.L. Spek, J. Appl. Cryst. 36 (2003), 7-13 
 PLATON version from 13.06.2014 
;
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+8.5261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                7797
_reflns_number_total             8346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt04656d2.cif
_cod_data_source_block           alb334sqz_4
_cod_depositor_comments
'Adding full bibliography for 7038185--7038187.cif.'
_cod_database_code               7038186
_platon_squeeze_void_probe_radius 1.20