Understanding the Orientation and Dynamic Motion of Planar Heterocyclic N-Donor Ligands by Exploiting the Symmetry Properties of Mixed-Ligand μ-Oxorhenium(V) Dinuclear Complexes [ReOCl2(L)(L')]-O-[ReOCl2(L)(L')]: A Combined X-ray Structural and Dynamic NMR Investigation
Enzo Alessio; Ennio Zangrando; Elisabetta Iengo; Michela Macchi; Patricia A. Marzilli; Luigi G. Marzilli; Inorganic Chemistry 39 (2000) 294–303; doi:10.1021/ic990858t

data_4300116
_publ_section_title
;
Understanding the Orientation and Dynamic Motion of Planar Heterocyclic
N-Donor Ligands by Exploiting the Symmetry Properties of Mixed-Ligand
\m-Oxorhenium(V) Dinuclear Complexes
[ReOCl2(L)(L')]-O-[ReOCl2(L)(L')]: A Combined X-ray Structural
and Dynamic NMR Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              294
_journal_page_last               303
_journal_paper_doi               10.1021/ic990858t
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural     '(Bzm)(py)(Cl)2 OReOReO(Bzm)(py)(Cl)2'
_chemical_formula_sum            'C30 H34 Cl4 N6 O3 Re2'
_chemical_formula_weight         1040.83
_chemical_name_systematic
;
rac-(mu!2$-Oxo)-bis[dichloro-(1,5,6-trimethylbenzimidazole)-(pyridine)
-oxo-rhenium(v)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.384(4)
_cell_length_b                   10.265(5)
_cell_length_c                   23.571(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     3480(2)
_computing_cell_refinement       'CELDIM  (Enraf-Nonius)'
_computing_data_collection       'CAD4  (Enraf-Nonius)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965; Mallinson & Muir, 1985)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2421
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            5056
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.297
_exptl_absorpt_correction_T_max  99.9
_exptl_absorpt_correction_T_min  83.7
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             1992
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.836
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0218P)^2^] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0965
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          2090
_reflns_number_total             5056
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0218P)^2^] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0218P)^2^] where P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3480.3(21)
_cod_database_code               4300116