fac-Tricarbonyl rhenium(I) complexes of 2-(alkylthio)-N- ((pyridine-2-yl)methylene)benzenamine: Synthesis, spectroscopic characterization, X-ray structure and DFT calculation
Mahendra Sekhar Jana; Ajoy Kumar Pramanik; Subhankar Kundu; Deblina Sarkar; Tapan Kumar Mondal; Inorganica Chimica Acta 399 (2013) 138–145; doi:

data_1516873
_publ_section_title
;
 fac-Tricarbonyl rhenium(I) complexes of 2-(alkylthio)-N-
 ((pyridine-2-yl)methylene)benzenamine: Synthesis, spectroscopic
 characterization, X-ray structure and DFT calculation
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              138
_journal_page_last               145
_journal_volume                  399
_journal_year                    2013
_chemical_formula_sum            'C16 H12 Cl N2 O3 Re S'
_chemical_formula_weight         533.99
_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
_cell_angle_alpha                84.575(2)
_cell_angle_beta                 86.105(2)
_cell_angle_gamma                70.027(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1877(2)
_cell_length_b                   9.9841(3)
_cell_length_c                   11.1123(3)
_cell_measurement_temperature    293(2)
_cell_volume                     849.32(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11918
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    7.450
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1123P)^2^+8.6320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                2558
_reflns_number_total             2956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-138-145.cif
_cod_data_source_block           tkm_re_sb2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516873