Partial Deoxygenation of Glycerol Catalyzed by Iridium Pincer Complexes
Lao, David B.; Owens, Alisa C. E.; Heinekey, D. Michael; Goldberg, Karen I.; ACS Catalysis 3 (2013) 2391–; doi:10.1021/cs400551g

data_4508370
_publ_section_title
;
 Partial Deoxygenation of Glycerol Catalyzed by Iridium Pincer Complexes
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              2391
_journal_paper_doi               10.1021/cs400551g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C23 H39 Ir O3 P2'
_chemical_formula_sum            'C23 H39 Ir O3 P2'
_chemical_formula_weight         617.68
_chemical_name_common            ec001
_chemical_name_systematic
;
 ec001
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-08-01T12:23:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.742(15)
_cell_angle_beta                 95.96(3)
_cell_angle_gamma                103.708(14)
_cell_formula_units_Z            2
_cell_length_a                   8.288(7)
_cell_length_b                   11.990(9)
_cell_length_c                   13.424(10)
_cell_measurement_reflns_used    353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1257.9(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0565
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20425
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.454
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.145
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         9169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                7195
_reflns_number_total             9169
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cs400551g_si_003.cif
_cod_data_source_block           ec001_0m
_cod_original_cell_volume        1258.0(16)
_cod_database_code               4508370