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_7009515
_publ_section_title
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 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;
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_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            'C11 H23 N2 O2 Re S3'
_chemical_formula_weight         497.69
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.11(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.767(3)
_cell_length_b                   11.422(9)
_cell_length_c                   13.299(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.177
_cell_measurement_theta_min      7.847
_cell_volume                     1667.5(16)
_computing_cell_refinement       'Enraf-Nonius CAD4H'
_computing_data_collection       'Enraf-Nonius CAD4H'
_computing_data_reduction        'Enraf-Nonius START'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Enraf-Nonius 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.4238
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3441
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        1.78
_diffrn_standards_interval_time  180
_exptl_absorpt_coefficient_mu    7.662
_exptl_absorpt_correction_T_max  37.41
_exptl_absorpt_correction_T_min  19.33
_exptl_absorpt_correction_type   'semi empirical using psi scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+7.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                2534
_reflns_number_total             3279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001600o.txt
_cod_data_source_block           FRIEBE1e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+7.3781P] 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^)+(0.0958P)^2^+7.3781P] 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      P2(1)/N
_cod_database_code               7009515