Tuning the Emission Lifetime in Bis-cyclometalated Iridium(III) Complexes Bearing Iminopyrene Ligands.
Howarth, Ashlee J.; Davies, David L.; Lelj, Francesco; Wolf, Michael O.; Patrick, Brian O.; Inorganic chemistry  (2014) 141027150422006–; doi:10.1021/ic501032t

data_4341402
_publ_section_title
;
 Tuning the Emission Lifetime in Bis-cyclometalated Iridium(III) Complexes
 Bearing Iminopyrene Ligands.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141027150422006
_journal_paper_doi               10.1021/ic501032t
_journal_year                    2014
_chemical_formula_sum            'C43 H34.5 Cl2 F6 Ir N6 O0.25 P'
_chemical_formula_weight         1047.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.521(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.083(2)
_cell_length_b                   15.227(4)
_cell_length_c                   28.551(7)
_cell_measurement_reflns_used    4780
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.68
_cell_volume                     3945.0(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20728
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2066
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         20728
_refine_ls_number_restraints     571
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.2646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                16331
_reflns_number_total             20728
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501032t_si_002.cif
_cod_data_source_block           mw206
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C43 H34.50 Cl2 F6 Ir N6 O0.25 P'
_cod_database_code               4341402