Highly Emissive Cyclometalated Rhenium Metallacycles: Structure-Luminescence Relationship
Yi-Hsiu Tseng; Dibyendu Bhattacharya; Shih-Ming Lin; P. Thanasekaran; Jing-Yun Wu; Li-Wei Lee; M. Sathiyendiran; Mei-Lin Ho; Min-Wen Chung; Kung-Chung Hsu; Pi-Tai Chou; Kuang-Lieh Lu; Inorganic Chemistry 49 (2010) 6805–6807; doi:10.1021/ic100882u

data_4316155
_publ_section_title
;
 Highly Emissive Cyclometalated Rhenium Metallacycles:
 Structure-Luminescence Relationship
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6805
_journal_page_last               6807
_journal_paper_doi               10.1021/ic100882u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C35 H24.50 N6 O6 Re2'
_chemical_formula_sum            'C35 H24.5 N6 O6 Re2'
_chemical_formula_weight         997.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                108.081(2)
_cell_angle_beta                 95.868(2)
_cell_angle_gamma                96.525(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9213(4)
_cell_length_b                   17.4585(8)
_cell_length_c                   19.1852(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3418.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30637
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    7.130
_exptl_absorpt_correction_T_max  0.7169
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         15692
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                6950
_reflns_number_total             15692
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic100882u_si_001_5.cif
_cod_data_source_block           cpd5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C35 H24.50 N6 O6 Re2'
_cod_database_code               4316155