Variable coordination of amine functionalised N-heterocyclic carbene ligands to Ru, Rh and Ir: C-H and N-H activation and catalytic transfer hydrogenation.
Cross, Warren B.; Daly, Christopher G.; Boutadla, Youcef; Singh, Kuldip; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9722–9730; doi:10.1039/c1dt10753d

data_7016800
_publ_section_title
;
 Variable coordination of amine functionalised N-heterocyclic carbene
 ligands to Ru, Rh and Ir: C-H and N-H activation and catalytic
 transfer hydrogenation.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9722
_journal_page_last               9730
_journal_paper_doi               10.1039/c1dt10753d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C22 H30 N3 I Rh,I,5.5(C H2 Cl2)'
_chemical_formula_sum            'C27.5 H41 Cl11 I2 N3 Rh'
_chemical_formula_weight         1160.29
_chemical_name_common            '[Cp*Rh(C,NH2)I]I (6)'
_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
_cell_angle_alpha                89.104(8)
_cell_angle_beta                 86.111(8)
_cell_angle_gamma                75.463(7)
_cell_formula_units_Z            4
_cell_length_a                   9.430(3)
_cell_length_b                   11.745(4)
_cell_length_c                   29.671(10)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.382
_cell_measurement_theta_min      2.261
_cell_volume                     3173.7(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1037
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25014
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.442
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 6950 reflections(SADABS);Rint 0.1175 before
correction and 0.0619 after.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         12332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                6843
_reflns_number_total             12332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10753d.txt
_cod_data_source_block           11014
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3173.7(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27.50 H41 Cl11 I2 N3 Rh'
_cod_database_code               7016800