An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN)
Bucci, Alberto; Menendez Rodriguez, Gabriel; Bellachioma, Gianfranco; Zuccaccia, Cristiano; Poater, Albert; Cavallo, Luigi; Macchioni, Alceo; ACS Catalysis 6 (2016) 4559–; doi:10.1021/acscatal.6b01325

data_4513895
_publ_section_title
;
 An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation
 Driven by Cerium Ammonium Nitrate (CAN)
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4559
_journal_paper_doi               10.1021/acscatal.6b01325
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C20 H24 Cl Ir N3, Cl'
_chemical_formula_sum            'C20 H24 Cl2 Ir N3'
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_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_cell_angle_alpha                90.000(0)
_cell_angle_beta                 90.000(0)
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_cell_length_a                   9.263(4)
_cell_length_b                   13.429(5)
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       24
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_diffrn_reflns_number            21899
_diffrn_reflns_theta_full        29.36
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_exptl_absorpt_coefficient_mu    6.232
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.557
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     233
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     8
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_refine_ls_R_factor_all          0.0879
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_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+21.0753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                4470
_reflns_number_total             5833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b01325_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 4513895.cif.'
_cod_original_cell_volume        2231.0(16)
_cod_database_code               4513895