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_4514251
_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         'C43 H36 Cl Ir O3 P2, C H Cl3'
_chemical_formula_sum            'C44 H37 Cl4 Ir O3 P2'
_chemical_formula_weight         1009.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.617(2)
_cell_angle_beta                 75.929(2)
_cell_angle_gamma                70.932(2)
_cell_formula_units_Z            2
_cell_length_a                   11.127(1)
_cell_length_b                   11.586(1)
_cell_length_c                   16.948(2)
_cell_measurement_temperature    173(1)
_cell_volume                     2003.0(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16207
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    3.720
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.3067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.42
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_refine_diff_density_max         1.526
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8173
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_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0387
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+3.9622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                7778
_reflns_number_total             8173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs7b02482_si_003.cif
_cod_data_source_block           sanaa22m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2003.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4514251