Iridium(III) Molecular Catalysts for Water Oxidation: the Simpler the Faster
Arianna Savini; Gianfranco Bellachioma; Gianluca Ciancaleoni; Cristiano Zuccaccia; Daniele Zuccaccia; Alceo Macchioni; Chem.Commun. 46 (2010) 9218–; doi:10.1039/c0cc03801f

data_7105735
_publ_section_title
;
 Iridium(III) Molecular Catalysts for Water Oxidation: the Simpler the
 Faster
;
_journal_name_full               Chem.Commun.
_journal_page_first              9218
_journal_paper_doi               10.1039/c0cc03801f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C22 H23 Ir N2 O4'
_chemical_formula_sum            'C22 H23 Ir N2 O4'
_chemical_formula_weight         571.62
_chemical_name_common            '[(Cp*)Ir(2-bzpy)NO3]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 101.606(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.112(7)
_cell_length_b                   9.453(5)
_cell_length_c                   15.848(6)
_cell_measurement_reflns_used    13855
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2337
_cell_measurement_theta_min      3.8989
_cell_volume                     2070.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.2492
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire2'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26915
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    6.478
_exptl_absorpt_correction_T_max  0.40267
_exptl_absorpt_correction_T_min  0.28049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+4.5613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3552
_reflns_number_total             5612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03801F.TXT
_cod_data_source_block           '[(Cp*)Ir(2-bzpy)NO3]'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7105735