Synthesis and Photophysical Properties of Iridium(III) Bisterpyridine and Its Homologues: a Family of Complexes with a Long-Lived Excited State
Jean-Paul Collin; Isabelle M. Dixon; Jean-Pierre Sauvage; J. A. Gareth Williams; Francesco Barigelletti; Lucia Flamigni; Journal of the American Chemical Society 121 (1999) 5009–5016; doi:10.1021/ja9833669

data_4116397
_publ_contact_author_email       fischer@chimie.u-strasbg.fr
_publ_contact_author_fax         '+33 (0)3 88 41 53 63'
_publ_contact_author_name
;
Prof. Jean Fischer
;
_publ_contact_author_phone       '+33 (0)3 88 41 60 58'
_publ_section_title
;
 Synthesis and Photophysical Properties of Iridium(III) Bisterpyridine and
 Its Homologues: a Family of Complexes with a Long-Lived Excited State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5009
_journal_page_last               5016
_journal_paper_doi               10.1021/ja9833669
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         'C30 H22 F18 Ir N6 P3'
_chemical_formula_sum            'C30 H22 F18 Ir N6 P3'
_chemical_formula_weight         1093.64
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             24-03-98
_cell_angle_alpha                90
_cell_angle_beta                 98.349(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2566(2)
_cell_length_b                   16.3846(2)
_cell_length_c                   11.2328(1)
_cell_measurement_reflns_used    34171
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.4
_cell_volume                     3506.52(10)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
474 frames, 20 sec/frame, delta phi = 0.4 deg. Each frame measured 2 times.
Detector to crystal distance 25 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34171
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158-166.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.240
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.058
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                7436
_reflns_number_total             9112
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja9833669.cif
_cod_data_source_block           st116
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3506.5(2)
_cod_database_code               4116397