Series of new cationic iridium(III) complexes with tunable emission wavelength and excited state properties: structures, theoretical calculations, and photophysical and electrochemical properties.
Zhao, Qiang; Liu, Shujuan; Shi, Mei; Wang, Chuanming; Yu, Mengxiao; Li, Lei; Li, Fuyou; Yi, Tao; Huang, Chunhui; Inorganic chemistry 45 (2006) 6152–6160; doi:10.1021/ic052034j

data_4350143
_publ_section_title
;
 Series of new cationic iridium(III) complexes with tunable emission
 wavelength and excited state properties: structures, theoretical
 calculations, and photophysical and electrochemical properties.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6152
_journal_page_last               6160
_journal_paper_doi               10.1021/ic052034j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C49 H34 Cl2 F6 Ir N4 O0 P'
_chemical_formula_weight         1086.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                116.18(3)
_cell_angle_beta                 94.94(3)
_cell_angle_gamma                98.50(3)
_cell_formula_units_Z            2
_cell_length_a                   11.919(2)
_cell_length_b                   14.675(3)
_cell_length_c                   15.736(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2407.1(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15430
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  0.5873
_exptl_absorpt_correction_T_min  0.4686
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                6002
_reflns_number_total             8417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052034jsi20060227_081221.cif
_cod_data_source_block           50908b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2407.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350143