Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical Study
Cohen, Shirel; Borin, Veniamin; Schapiro, Igor; Musa, Sanaa; De-Botton, Sophie; Belkova, Natalia V.; Gelman, Dmitri; ACS Catalysis 7 (2017) 8139–; doi:10.1021/acscatal.7b02482

data_4514252
_publ_section_title
;
 Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by
 Dehydrogenation of Formic Acid: Experimental and Theoretical Study
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              8139
_journal_paper_doi               10.1021/acscatal.7b02482
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C44 H32 Cl Ir N O4 P2, 3(O)'
_chemical_formula_sum            'C44 H32 Cl Ir N O7 P2'
_chemical_formula_weight         976.30
_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_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                 108.116(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.554(2)
_cell_length_b                   25.997(4)
_cell_length_c                   13.478(2)
_cell_measurement_reflns_used    7817
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.863
_cell_measurement_theta_min      2.229
_cell_volume                     4513.7(12)
_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      173(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51829
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.909
_refine_diff_density_min         -4.835
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+62.6021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                10426
_reflns_number_total             10780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs7b02482_si_004.cif
_cod_data_source_block           shirel3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514251--4514252.cif.
;
_cod_original_cell_volume        4513.8(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4514252