N-Heterocyclic olefins as ancillary ligands in catalysis: a study of their behaviour in transfer hydrogenation reactions.
Iturmendi, Amaia; García, Nestor; Jaseer, E. A.; Munárriz, Julen; Sanz Miguel, Pablo J.; Polo, Victor; Iglesias, Manuel; Oro, Luis A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12835–12845; doi:10.1039/c6dt02571d

data_7039971
_publ_section_title
;
 N-Heterocyclic olefins as ancillary ligands in catalysis: a study of
 their behaviour in transfer hydrogenation reactions.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12835
_journal_page_last               12845
_journal_paper_doi               10.1039/c6dt02571d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C80 H88 Ir2 N4 P4, 4(C H2 Cl2), 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C84 H100 Cl10 Ir2 N4 O2 P4'
_chemical_formula_weight         2060.46
_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_date             2013-10-28T22:47:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-24 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.6950(10)
_cell_angle_beta                 105.6320(10)
_cell_angle_gamma                110.4170(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9013(7)
_cell_length_b                   17.4906(9)
_cell_length_c                   20.0339(11)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.26
_cell_volume                     4327.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52738
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.575
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         20117
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+42.5269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                16485
_reflns_number_total             20117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02571d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7039971.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039971