Binuclear [(cod)(Cl)Ir(bpi)Ir(cod)]+for Catalytic Water Oxidation
Dzik, Wojciech I.; Calvo, Sara E.; Reek, Joost N. H.; Lutz, Martin; Ciriano, Miguel A.; Tejel, Cristina; Hetterscheid, Dennis G. H.; de Bruin, Bas; Organometallics 30 (2011) 372–; doi:10.1021/om100981v

data_4063845
_publ_section_title
;
 Binuclear [(cod)(Cl)Ir(bpi)Ir(cod)]+for Catalytic Water Oxidation
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              372
_journal_paper_doi               10.1021/om100981v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C28 H35 Cl Ir2 N3, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C32 H41 Cl F6 Ir2 N5 P'
_chemical_formula_weight         1060.52
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.708(1)
_cell_angle_beta                 99.606(2)
_cell_angle_gamma                111.486(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3767(4)
_cell_length_b                   12.2208(5)
_cell_length_c                   13.9557(6)
_cell_measurement_reflns_used    41216
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.55
_cell_volume                     1694.53(12)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44620
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    8.036
_exptl_absorpt_correction_T_max  0.4640
_exptl_absorpt_correction_T_min  0.1350
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+1.9939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0324
_reflns_number_gt                7404
_reflns_number_total             7766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100981v_si_002.cif
_cod_data_source_block           l0002a
_cod_original_cell_volume        1694.54(11)
_cod_database_code               4063845