Cyclometalated cinchophen ligands on iridium(III): towards water-soluble complexes with visible luminescence.
Smith, Rebecca A.; Stokes, Emily C.; Langdon-Jones, Emily E; Platts, James A.; Kariuki, Benson M.; Hallett, Andrew J.; Pope, Simon J. A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10347–10357; doi:10.1039/c3dt51098k

data_7023240
_publ_section_title
;
 Cyclometalated cinchophen ligands on iridium(III): towards water-soluble
 complexes with visible luminescence.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10347
_journal_page_last               10357
_journal_paper_doi               10.1039/c3dt51098k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C50 H45 F6 Ir N4 O4.50 P'
_chemical_formula_sum            'C50 H45 F6 Ir N4 O4.5 P'
_chemical_formula_weight         1111.07
_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                 94.354(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.7884(9)
_cell_length_b                   16.8473(5)
_cell_length_c                   18.0766(4)
_cell_measurement_reflns_used    6593
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.42
_cell_volume                     9653.0(5)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16579
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  0.8697
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0827
_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^)+(0.0298P)^2^+191.2089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                6593
_reflns_number_total             8543
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51098k.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        9653.0(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C50 H45 F6 Ir N4 O4.50 P'
_cod_database_code               7023240