Neutral '3 + 1' mixed-ligand oxorhenium(V) complexes with tridentate [S,N,S] chelates and aminoalkanethiols: synthesis, characterization and structure determination ‡
Friebe, Matthias; Spies, Hartmut; Seichter, Wilhelm; Leibnitz, Peter; Johannsen, Bernd; Journal of the Chemical Society, Dalton Transactions  (2000) 2471–; doi:10.1039/b001600o

data_7009514
_publ_section_title
;
 Neutral '3&#x2005;+&#x2005;1' mixed-ligand oxorhenium(V) complexes
 with tridentate [S,N,S] chelates and aminoalkanethiols: synthesis,
 characterization and structure determination&#x200A;&#x2021;
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2471
_journal_paper_doi               10.1039/b001600o
_journal_year                    2000
_chemical_formula_sum            'C14 H27 N2 O2 Re S3'
_chemical_formula_weight         537.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 114.680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.630(4)
_cell_length_b                   12.017(2)
_cell_length_c                   14.817(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.568
_cell_measurement_theta_min      13.434
_cell_volume                     2043.4(9)
_computing_cell_refinement       Enraf-Nonius
_computing_data_collection       Enraf-Nonius
_computing_data_reduction        Helena
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega-2theta scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5120
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.51
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.260
_exptl_crystal_colour            'dark green  '
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.642
_refine_diff_density_min         -3.225
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_obs          0.0695
_refine_ls_shift/esd_max         0.043
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+1.1747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1853
_refine_ls_wR_factor_obs         0.1714
_reflns_number_observed          3959
_reflns_number_total             4900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001600o.txt
_cod_data_source_block           frie3g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinc' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+1.1747P] 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^)+(0.1377P)^2^+1.1747P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7009514