pH-Dependent Spectroscopic and Luminescent Properties, and Metal-Ion Recognition Studies of Re(I) Complexes Containing 2-(2'-Pyridyl)benzimidazole and 2-(2'-Pyridyl)benzimidazolate
Biing-Chiau Tzeng; Bo-So Chen; Chang-Kai Chen; Yuan-Ping Chang; Wen-Chian Tzeng; Tsung-Yi Lin; Gene-Hsiang Lee; Pi-Tai Chou; Yu-Jie Fu; A. Hsiu-Hua Chang; Inorganic Chemistry 50 (2011) 5379–5388; doi:10.1021/ic1019058

data_4325371
_publ_section_title
;
 pH-Dependent Spectroscopic and Luminescent Properties, and Metal-Ion
 Recognition Studies of Re(I) Complexes Containing
 2-(2'-Pyridyl)benzimidazole and 2-(2'-Pyridyl)benzimidazolate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5379
_journal_page_last               5388
_journal_paper_doi               10.1021/ic1019058
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C80 H58 Au4 n8 O12 P4 Re2'
_chemical_formula_sum            'C80 H58 Au4 O12 P4 Re2 n8'
_chemical_formula_weight         2607.49
_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                61.944(2)
_cell_angle_beta                 89.385(4)
_cell_angle_gamma                84.796(3)
_cell_formula_units_Z            1
_cell_length_a                   12.950(2)
_cell_length_b                   13.243(2)
_cell_length_c                   14.050(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.58
_cell_volume                     2116.2(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20272
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.892
_exptl_absorpt_correction_T_max  0.6481
_exptl_absorpt_correction_T_min  0.3807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            irregular
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.496
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+16.8353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                6540
_reflns_number_total             7550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019058_si_002_4.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C80 H58 Au4 n8 O12 P4 Re2'
_cod_database_code               4325371