Photolytic water oxidation catalyzed by a molecular carbene iridium complex.
Petronilho, Ana; Rahman, Mahfujur; Woods, James A.; Al-Sayyed, Haris; Müller-Bunz, Helge; Don Macelroy, J. M.; Bernhard, Stefan; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13074–13080; doi:10.1039/c2dt30403a

data_7020117
_publ_section_title
;
 Photolytic water oxidation catalyzed by a molecular carbene iridium
 complex.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13074
_journal_page_last               13080
_journal_paper_doi               10.1039/c2dt30403a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C20 H26 Cl2 Ir N3, C H2 Cl2'
_chemical_formula_sum            'C21 H28 Cl4 Ir N3'
_chemical_formula_weight         656.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.2178(4)
_cell_angle_beta                 76.6774(4)
_cell_angle_gamma                77.1641(4)
_cell_formula_units_Z            2
_cell_length_a                   8.96981(5)
_cell_length_b                   9.18519(5)
_cell_length_c                   14.95269(7)
_cell_measurement_reflns_used    56442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.7084
_cell_measurement_theta_min      3.2465
_cell_volume                     1168.690(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75290
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    6.183
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2450
_exptl_crystal_size_mid          0.1752
_exptl_crystal_size_min          0.1017
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+1.0218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0328
_reflns_number_gt                7947
_reflns_number_total             8215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt30403a.txt
_cod_data_source_block           complex2
_cod_database_code               7020117