Novel iridium complexes with N-heterocyclic dicarbene ligands in light-driven water oxidation catalysis: photon management, ligand effect and catalyst evolution.
Volpe, Andrea; Natali, Mirco; Graiff, Claudia; Sartorel, Andrea; Tubaro, Cristina; Bonchio, Marcella; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2696–2705; doi:10.1039/c9dt04841c

data_7703459
_publ_section_title
;
 Novel iridium complexes with N-heterocyclic dicarbene ligands in
 light-driven water oxidation catalysis: photon management, ligand effect
 and catalyst evolution.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2696
_journal_page_last               2705
_journal_paper_doi               10.1039/c9dt04841c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C28 H33 Cl F6 Ir N4 P'
_chemical_formula_weight         798.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.652(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     2911.2(11)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_molecular_graphics    'Mercury CSD 3.5'
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'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II'
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44448
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         1.872
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7461
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_refine_ls_number_reflns         8807
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_refine_ls_R_factor_all          0.0570
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+2.9691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6324
_reflns_number_total             8807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04841c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703458--7703459.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703459
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              73352