Synthesis and Characterization of Mixed-Ligand Oxorhenium Complexes with the SNN Type of Ligand. Isolation of a Novel ReO[SN][S][S] Complex
A. Rey; I. Pirmettis; M. Pelecanou; M. Papadopoulos; C. P. Raptopoulou; L. Mallo; C. I. Stassinopoulou; A. Terzis; E. Chiotellis; A. León; Inorganic Chemistry 39 (2000) 4211–4218; doi:10.1021/ic991491v

data_4321378
_publ_section_title
;
 Synthesis and Characterization of Mixed-Ligand Oxorhenium Complexes with
 the SNN Type of Ligand. Isolation of a Novel ReO[SN][S][S] Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4211
_journal_page_last               4218
_journal_paper_doi               10.1021/ic991491v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_analytical     ReO{SCH2CH2NH[CH2CH2N(C3H7)2]}{(p-S-C6H4-CH3)2}
_chemical_formula_sum            'C24 H37 N2 O Re S3'
_chemical_formula_weight         651.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.687(7)
_cell_length_b                   14.462(7)
_cell_length_c                   16.273(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.3
_cell_volume                     2749(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5062
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.667
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      1.55
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_obs          0.0240
_refine_ls_shift/esd_max         0.293
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.7153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0636
_refine_ls_wR_factor_obs         0.0608
_reflns_number_observed          4282
_reflns_number_total             4814
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991491v_4.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.7153P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.7153P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2748.6(2)
_cod_database_code               4321378