Rhenium mixed-ligand complexes with S,N,S-tridentate thiosemicarbazone/thiosemicarbazide ligands.
Maia, Pedro I da S; Nguyen, Hung Huy; Hagenbach, Adelheid; Bergemann, Silke; Gust, Ronald; Deflon, Victor M.; Abram, Ulrich; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5111–5121; doi:10.1039/c3dt32950j

data_7023860
_publ_section_title
;
 Rhenium mixed-ligand complexes with S,N,S-tridentate
 thiosemicarbazone/thiosemicarbazide ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5111
_journal_page_last               5121
_journal_paper_doi               10.1039/c3dt32950j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H27 N6 O Re S3'
_chemical_formula_sum            'C20 H27 N6 O Re S3'
_chemical_formula_weight         649.86
_chemical_name_common            '[ReO(Aztsc)(SCN)]'
_chemical_name_systematic
;
(N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-hexamethylenecarbo
thioamide)benzamidineto)(isothiocyanate)oxorhenium(V)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.937(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   9.336(5)
_cell_length_b                   11.117(5)
_cell_length_c                   11.842(5)
_cell_measurement_reflns_used    5968
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.52
_cell_volume                     1197.9(10)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8209
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    5.358
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5070
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Area
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.088
_refine_diff_density_max         2.906
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.375
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.039(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   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                3695
_reflns_number_total             5437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32950j.txt
_cod_data_source_block           pireol42eq
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7023860