Extreme Tuning of Redox and Optical Properties of Cationic Cyclometalated Iridium(III) Isocyanide Complexes
Shavaleev, Nail M.; Monti, Filippo; Scopelliti, Rosario; Baschieri, Andrea; Sambri, Letizia; Armaroli, Nicola; Grätzel, Michael; Nazeeruddin, Mohammad K.; Organometallics 32 (2013) 460–; doi:10.1021/om300894m

data_4079821
_publ_section_title
;
 Extreme Tuning of Redox and Optical Properties of Cationic Cyclometalated
 Iridium(III) Isocyanide Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              460
_journal_paper_doi               10.1021/om300894m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C28 H28 F4 Ir N6, C F3 O3 S'
_chemical_formula_sum            'C29 H28 F7 Ir N6 O3 S'
_chemical_formula_weight         865.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2012-05-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.796(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7683(19)
_cell_length_b                   16.1528(19)
_cell_length_c                   21.538(4)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     3358.4(10)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59903
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         9630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+6.6402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                7704
_reflns_number_total             9630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300894m_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        3358.5(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4079821