Novel η1-N,η2-C,C-Binding Mode between Pyridinyl-Functionalized Cyclopentadienyl Ligands and Iridium
Alex S. Ionkin; William J. Marshall; Inorganic Chemistry 44 (2005) 6244–6247; doi:10.1021/ic0505854

data_4309519
_publ_section_title
;
Novel \h1-N,\h2-C,C-Binding Mode between Pyridinyl-Functionalized
Cyclopentadienyl Ligands and Iridium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6244
_journal_page_last               6247
_journal_paper_doi               10.1021/ic0505854
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H38 F6 Ir N O P2'
_chemical_formula_weight         940.87
_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                 96.322(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9554(11)
_cell_length_b                   17.2237(17)
_cell_length_c                   20.213(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3790.8(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69662
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red/orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      multirun
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregularblock
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         2.339
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+4.6216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                7932
_reflns_number_total             9337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505854si20050415_090320_2.cif
_cod_data_source_block           03067
_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_original_cell_volume        3790.9(7)
_cod_database_code               4309519