Ligand-Bridged Dinuclear Cyclometalated IrIII Complexes: From Metallamacrocycles to Discrete Dimers
Vadapalli Chandrasekhar; Tanima Hajra; Jitendra K. Bera; S.M. Wahidur Rahaman; Nisa Satumtira; Oussama Elbjeirami; Mohammad A. Omary; Inorganic Chemistry 51 (2012) 1319–1329; doi:10.1021/ic2012952

data_4328111
_publ_contact_author_address
'Department of Chemistry, IIT Kanpur, Kanpur 208016, INDIA.'
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+ 91-512-2597359'
_publ_contact_author_name        'Vadapalli Chandrasekhar'
_publ_contact_author_phone       '+ 91-512-2597259'
_publ_section_title
;
 Ligand-Bridged Dinuclear Cyclometalated IrIII Complexes: From
 Metallamacrocycles to Discrete Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1319
_journal_page_last               1329
_journal_paper_doi               10.1021/ic2012952
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '(C68 H52 Ir2 N8), 2(C F3 O3 S), 3(O), O'
_chemical_formula_sum            'C70 H52 F6 Ir2 N8 O9.5 S2'
_chemical_formula_weight         1719.72
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.904(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2549(15)
_cell_length_b                   42.139(3)
_cell_length_c                   10.8346(9)
_cell_measurement_reflns_used    2514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.06
_cell_measurement_theta_min      2.22
_cell_volume                     8533.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '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  0.1245
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43334
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.5504
_exptl_absorpt_correction_T_min  0.4343
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       Block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.631
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         14510
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1067
_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^+81.8793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.3231
_reflns_number_gt                7821
_reflns_number_total             14510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012952_si_002_3.cif
_cod_data_source_block           compound3
_cod_original_formula_sum        'C70 H52 F6 Ir2 N8 O9.50 S2'
_cod_database_code               4328111