Dual Room-Temperature Fluorescent and Phosphorescent Emission in 8-Quinolinolate Osmium(II) Carbonyl Complexes: Rationalization and Generalization of Intersystem Crossing Dynamics
Yi-Ming Cheng; Yu-Shan Yeh; Mei-Lin Ho; Pi-Tai Chou; Po-Shen Chen; Yun Chi; Inorganic Chemistry 44 (2005) 4594–4603; doi:10.1021/ic0505347

data_4309142
_publ_section_title
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Dual Room-Temperature Fluorescent and Phosphorescent Emission in
8-Quinolinolate Osmium(II) Carbonyl Complexes: Rationalization and
Generalization of Intersystem Crossing Dynamics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4594
_journal_page_last               4603
_journal_paper_doi               10.1021/ic0505347
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H8 F3 N O6 Os'
_chemical_formula_weight         545.42
_chemical_name_systematic
; 
 ? 
;
_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                 100.979(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5579(5)
_cell_length_b                   9.3166(4)
_cell_length_c                   25.7751(10)
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.67
_cell_volume                     3196.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART ApexCCD 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20278
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    8.046
_exptl_absorpt_correction_T_max  0.5000
_exptl_absorpt_correction_T_min  0.2960
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+5.1823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                3270
_reflns_number_total             3679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505347si20050511_022616_2.cif
_cod_data_source_block           complex5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4309142