Catalytic olefin hydrogenation using N-heterocyclic carbene‒phosphine complexes of iridium
Vázquez-Serrano, Leslie D.; Owens, Bridget T.; Buriak, Jillian M.; Chemical Communications  (2002) 2518–2519; doi:10.1039/b208403a

data_7114258
_publ_section_title
;
 Catalytic olefin hydrogenation using N-heterocyclic carbene--phosphine
 complexes of iridium
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2518
_journal_page_last               2519
_journal_paper_doi               10.1039/b208403a
_journal_year                    2002
_chemical_formula_moiety         'C25 H47 Ir1 N2 P1,F6 P1'
_chemical_formula_sum            'C25 H47 F6 Ir N2 P2'
_chemical_formula_weight         743.81
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9526(2)
_cell_length_b                   9.8549(2)
_cell_length_c                   21.4354(4)
_cell_measurement_reflns_used    20628
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2910.05(9)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20628
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    4.733
_exptl_absorpt_correction_T_max  0.2571
_exptl_absorpt_correction_T_min  0.1323
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                5970
_reflns_number_total             6834
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b208403a.txt
_cod_data_source_block           LDVS46
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (39
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (72
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2910.05(16)
_cod_original_formula_sum        'C25 H47 F6 Ir1 N2 P2'
_cod_database_code               7114258