Discrete Iridium Pyridonate Chains with Variable Metal Valence: Nature and Energetics of the Ir-Ir Bonding from DFT Calculations
B. Eva Villarroya; Cristina Tejel; Marie-Madeleine Rohmer; Luis A. Oro; Miguel A. Ciriano; Marc Bénard; Inorganic Chemistry 44 (2005) 6536–6544; doi:10.1021/ic050419w

data_4309575
_publ_contact_author             'Dr. Cristina Tejel'
_publ_contact_author_email       ctejel@unizar.es
_publ_section_title
;
Discrete Iridium Pyridonate Chains with Variable Metal Valence: Nature
and Energetics of the Ir-Ir Bonding from DFT Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6536
_journal_page_last               6544
_journal_paper_doi               10.1021/ic050419w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C14 H8 N2 O6 Ir2'
_chemical_formula_sum            'C14 H8 Ir2 N2 O6'
_chemical_formula_weight         684.62
_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                 105.851(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1299(15)
_cell_length_b                   12.1780(13)
_cell_length_c                   19.270(2)
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.078
_cell_measurement_theta_min      2.245
_cell_volume                     3189.8(6)
_computing_cell_refinement       'SAINT+ v 6.01 (Bruker AXS 2000)'
_computing_data_collection       'SMART v 5.611 (Bruker AXS 2000)'
_computing_molecular_graphics    'XP program, SHELXTL v 6.10 Bruker 2000'
_computing_publication_material  'XCIF program, SHELXTL v 6.10 Bruker 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SAMART APEX CCD system'
_diffrn_measurement_method       '\W rotations with narrow frames'
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    16.703
_exptl_absorpt_correction_T_max  0.129110
_exptl_absorpt_correction_T_min  0.040149
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                2282
_reflns_number_total             3482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050419wsi20050527_040514.cif
_cod_data_source_block           mac88as
_cod_database_code               4309575