Coordination Versatility of Pyridine-Functionalized N-Heterocyclic Carbenes: A Detailed Study of the Different Activation Procedures. Characterization of New Rh and Ir Compounds and Study of Their Catalytic Activity
Elena Mas-Marzá; Mercedes Sanaú; Eduardo Peris; Inorganic Chemistry 44 (2005) 9961–9967; doi:10.1021/ic051272b

data_4310248
_publ_section_title
;
Coordination Versatility of Pyridine-Functionalized N-Heterocyclic
Carbenes: A Detailed Study of the Different Activation Procedures.
Characterization of New Rh and Ir Compounds and Study of Their Catalytic
Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9961
_journal_page_last               9967
_journal_paper_doi               10.1021/ic051272b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C26 H34 Cl2 F6 Ir N6 P'
_chemical_formula_weight         838.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3595(4)
_cell_length_b                   16.3229(7)
_cell_length_c                   20.7536(10)
_cell_measurement_reflns_used    3321
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.33
_cell_volume                     3169.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0955
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17316
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0782P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3235
_reflns_number_total             5377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051272bsi20050728_115258.cif
_cod_data_source_block           str730m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310248