A bright tetranuclear iridium(III) complex
Etienne Baranoff; Enrico Orselli; Lionel Allouche; Davide Di Censo; Rosario Scopelliti; Michael Gratzel; Md. Khaja Nazeeruddin; Chem.Commun. 47 (2011) 2799–; doi:10.1039/c0cc05029f

data_7106050
_publ_section_title
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 A bright tetranuclear iridium(III) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              2799
_journal_paper_doi               10.1039/c0cc05029f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C92 H64 Ir4 N12, 9(C2 H3 N)'
_chemical_formula_sum            'C110 H91 Ir4 N21'
_chemical_formula_weight         2475.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 114.479(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.007(6)
_cell_length_b                   21.431(3)
_cell_length_c                   24.366(5)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.296
_cell_measurement_theta_min      3.076
_cell_volume                     9984(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    5.374
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker AXS, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         6.677
_refine_diff_density_min         -4.861
_refine_diff_density_rms         0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1651P)^2^+565.2542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                5876
_reflns_number_total             8390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05029F.TXT
_cod_data_source_block           eb91
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106050