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_7016335
_publ_section_title
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 Peripherally cyclometalated iridium complexes of dipyridylporphyrin.
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_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_moiety         '2(C80 H87 Ir N6 Ni O), 14(C2 H3 N)'
_chemical_formula_sum            'C188 H216 Ir2 N26 Ni2 O2'
_chemical_formula_weight         3373.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                86.438(5)
_cell_angle_beta                 84.753(5)
_cell_angle_gamma                81.444(5)
_cell_formula_units_Z            2
_cell_length_a                   13.195(5)
_cell_length_b                   17.790(5)
_cell_length_c                   35.311(5)
_cell_measurement_reflns_used    7121
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.25
_cell_volume                     8152(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            60148
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         3.639
_refine_diff_density_min         -7.020
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1806
_refine_ls_number_reflns         39751
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0849
_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^)+(0.0806P)^2^+67.7304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                28598
_reflns_number_total             39751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10246j.txt
_cod_data_source_block           90724naka
_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 
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_cod_database_code               7016335