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_4325370
_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_sum            'C34 H25 Au Cl2 O6 P Re n4'
_chemical_formula_weight         1070.62
_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                79.0817(12)
_cell_angle_beta                 75.7238(10)
_cell_angle_gamma                82.9814(12)
_cell_formula_units_Z            2
_cell_length_a                   10.7751(2)
_cell_length_b                   11.4767(2)
_cell_length_c                   14.8100(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     1737.26(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w 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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25421
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    7.949
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.655
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00025(13)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0500P)^2^+1.7243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                6098
_reflns_number_total             7950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019058_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1737.27(6)
_cod_original_formula_sum        'C34 H25 Au Cl2 n4 O6 P Re'
_cod_database_code               4325370