Electrochemical, Photophysical, and Anion-Binding Properties of a Luminescent Rhenium(I) Polypyridine Anthraquinone Complex with a Thiourea Receptor
Lo, Kenneth Kam-Wing; Lau, Jason Shing-Yip; Fong, Vivian Wai-Yin; Zhu, Nianyong; Organometallics 23 (2004) 1098–; doi:10.1021/om034224c

data_4076249
_publ_section_title
;
 Electrochemical, Photophysical, and Anion-Binding Properties of a
 Luminescent Rhenium(I) Polypyridine Anthraquinone Complex with a Thiourea
 Receptor
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1098
_journal_paper_doi               10.1021/om034224c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C36 H35 F3 N5 O7 Re S2'
_chemical_formula_sum            'C36 H35 F3 N5 O7 Re S2'
_chemical_formula_weight         957.01
_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'
_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                 104.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.688(2)
_cell_length_b                   23.535(5)
_cell_length_c                   15.620(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3807.2(14)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22278
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.370
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                5205
_reflns_number_total             6990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034224csi20031009_074303.cif
_cod_data_source_block           mar1067
_cod_original_cell_volume        3807.2(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4076249