Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights
Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan; Energy & Environmental Science 7 (2014) 2316–; doi:10.1039/c4ee00971a

data_1516138
_publ_section_title
;
 Carbene iridium complexes for efficient water oxidation: scope and
 mechanistic insights
;
_journal_issue                   7
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              2316
_journal_paper_doi               10.1039/c4ee00971a
_journal_volume                  7
_journal_year                    2014
_chemical_formula_moiety         'C19 H25 Cl Ir N4, C F3 O3 S'
_chemical_formula_sum            'C20 H25 Cl F3 Ir N4 O3 S'
_chemical_formula_weight         686.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.0197(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.92686(6)
_cell_length_b                   16.30625(8)
_cell_length_c                   16.16290(9)
_cell_measurement_reflns_used    20607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6250
_cell_measurement_theta_min      3.8720
_cell_volume                     2323.64(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0090
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24544
_diffrn_reflns_theta_full        76.83
_diffrn_reflns_theta_max         76.83
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    13.517
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.2498
_exptl_crystal_size_mid          0.0872
_exptl_crystal_size_min          0.0673
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.000310(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0216P)^2^+3.0835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                4644
_reflns_number_total             4734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ee00971a2.cif
_cod_data_source_block           alb25(4a)
_cod_depositor_comments
'Adding full bibliography for 1516138--1516146.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1516138