Peripherally cyclometalated iridium complexes of dipyridylporphyrin.
Yoshida, Keita; Nakashima, Takumi; Yamaguchi, Shigeru; Osuka, Atsuhiro; Shinokubo, Hiroshi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8773–8775; doi:10.1039/c1dt10246j

data_7016334
_publ_section_title
;
 Peripherally cyclometalated iridium complexes of dipyridylporphyrin.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8773
_journal_page_last               8775
_journal_paper_doi               10.1039/c1dt10246j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C149.5 H174 Cl5 Ir2 N12 Ni2 O4.5'
_chemical_formula_weight         2890.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.917(2)
_cell_angle_beta                 67.416(2)
_cell_angle_gamma                64.419(2)
_cell_formula_units_Z            2
_cell_length_a                   18.4273(18)
_cell_length_b                   21.224(2)
_cell_length_c                   22.036(2)
_cell_measurement_reflns_used    7751
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.46
_cell_volume                     7113.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.643
_diffrn_measured_fraction_theta_max 0.643
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.037
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1612
_refine_ls_number_reflns         16098
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                12330
_reflns_number_total             16098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10246j.txt
_cod_data_source_block           01115ky
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C149.50 H174 Cl5 Ir2 N12 Ni2 O4.50'
_cod_database_code               7016334