Study on a set of bis-cyclometalated Ir(iii) complexes with a common ancillary ligand
Byun, Younghun; Jeon, Woo Sung; Lee, Tae-Woo; Lyu, Yi-Yeol; Chang, Seok; Kwon, Ohyun; Han, Eunsil; Kim, Heekyung; Kim, Myeongsuk; Lee, Ha-Jin; Das, Rupasree Ragini; Dalton Transactions  (2008) 4732–4741; doi:10.1039/b719205c

data_7003740
_publ_section_title
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 Study on a set of bis-cyclometalated Ir(iii) complexes with a common
 ancillary ligand
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_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4732
_journal_page_last               4741
_journal_paper_doi               10.1039/b719205c
_journal_year                    2008
_chemical_formula_sum            'C30 H24 F4 Ir N5 O3'
_chemical_formula_weight         770.74
_chemical_name_systematic
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?
;
_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                63.5710(10)
_cell_angle_beta                 89.299(2)
_cell_angle_gamma                89.267(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6643(10)
_cell_length_b                   11.5990(10)
_cell_length_c                   12.6823(11)
_cell_measurement_reflns_used    7580
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.61
_cell_volume                     1404.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8479
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_T_max  0.1333
_exptl_absorpt_correction_T_min  0.0737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             752
_exptl_crystal_size_max          1.13
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.70
_refine_diff_density_max         3.230
_refine_diff_density_min         -2.014
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0609P)^2^+2.3876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                5799
_reflns_number_total             6208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719205c.txt
_cod_data_source_block           o5_01tr
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003740