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_7009513
_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            'C15 H29 N2 O3 Re S3'
_chemical_formula_weight         567.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 118.32(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.758(3)
_cell_length_b                   10.0640(10)
_cell_length_c                   14.860(7)
_cell_measurement_temperature    178(2)
_cell_volume                     1942.9(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4135
_diffrn_reflns_theta_max         74.83
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    15.386
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.997
_refine_diff_density_min         -5.325
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.434
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+10.9898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1612
_refine_ls_wR_factor_obs         0.1247
_reflns_number_observed          3851
_reflns_number_total             3987
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001600o.txt
_cod_data_source_block           frie2f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+10.9898P] 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^)+(0.0847P)^2^+10.9898P] 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        1942.9(10)
_cod_database_code               7009513