Excited-State Characteristics of Tetracyanidonitridorhenium(V) and -technetium(V) Complexes with N-Heteroaromatic Ligands
Hayato Ikeda; Akitaka Ito; Eri Sakuda; Noboru Kitamura; Tsutomu Takayama; Tsutomu Sekine; Atsushi Shinohara; Takashi Yoshimura; Inorganic Chemistry 52 (2013) 6319–6327; doi:10.1021/ic302463v

data_4334993
_publ_section_title
;
 Excited-State Characteristics of Tetracyanidonitridorhenium(V) and
 -technetium(V) Complexes with N-Heteroaromatic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6319
_journal_page_last               6327
_journal_paper_doi               10.1021/ic302463v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C61 H53 Cl4 N6 P2 Re'
_chemical_formula_sum            'C61 H53 Cl4 N6 P2 Re'
_chemical_formula_weight         1260.10
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 126.4628(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   28.4518(6)
_cell_length_b                   12.2466(4)
_cell_length_c                   20.5026(5)
_cell_measurement_reflns_used    25107
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.15
_cell_volume                     5745.4(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27619
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             2536.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         5.625
_refine_diff_density_min         -2.730
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5874 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.300(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12408
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                11686
_reflns_number_total             12408
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic302463v_si_002_02.cif
_cod_data_source_block           (PPh4)2[ReN(CN)4(lut)]
_cod_database_code               4334993