Synthesis, structure and spectral properties of dithiocarbamato bridged dirhenium(III,II) complexes: A combined experimental and theoretical study
Suman Malli; Mrinal Kanti Ghosha; Manoj Mohapatrab; Sudip Mohapatrac; Swarup Chattopadhyaya; Inorganica Chimica Acta 424 (2015) 129–135; doi:

data_1518790
_publ_section_title
;
 Synthesis, structure and spectral properties of dithiocarbamato bridged
 dirhenium(III,II) complexes: A combined experimental and theoretical
 study
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              129
_journal_page_last               135
_journal_volume                  424
_journal_year                    2015
_chemical_formula_moiety         'C40 H52 Cl2 N3 P2 Re2 S6, C2 H6 O'
_chemical_formula_sum            'C42 H58 Cl2 N3 O P2 Re2 S6'
_chemical_formula_weight         1318.51
_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                94.244(6)
_cell_angle_beta                 105.724(5)
_cell_angle_gamma                116.293(5)
_cell_formula_units_Z            2
_cell_length_a                   11.441(5)
_cell_length_b                   12.816(6)
_cell_length_c                   19.954(9)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.43
_cell_volume                     2460.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28677
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    5.380
_exptl_absorpt_correction_T_max  0.5891
_exptl_absorpt_correction_T_min  0.4992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.851
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11701
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                9706
_reflns_number_total             11701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Re2_Etdtc_para.cif
_cod_data_source_block           sad
_cod_original_cell_volume        2460.4(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518790