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_4300117
_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_moiety         ' (C34 H39 Cl4 N6 O3 Re2) (C1.5 H6 O0.50)'
_chemical_formula_structural
' (Bzm)(lutidine)(Cl)2OReOReO(Bzm)(lutidine)(Cl)2. 0.5[(CH3)2CO]'
_chemical_formula_sum            'C35.5 H45 Cl4 N6 O3.5 Re2'
_chemical_formula_weight         1125.97
_chemical_name_systematic
;
meso-(mu!2$-Oxo)-bis[dichloro-(1,5,6-trimethylbenzimidazole)-(3,5-luti
dine)-oxo-rhenium(v)] acetone solvate 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   17.113(3)
_cell_length_b                   20.744(4)
_cell_length_c                   23.302(6)
_cell_measurement_temperature    100(2)
_cell_volume                     8272(3)
_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       '345mm Imaging plate'
_diffrn_radiation_monochromator  'Si 110'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21265
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    6.149
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_F_000             4368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+114.8508P] where  P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1385
_refine_ls_wR_factor_obs         0.1354
_reflns_number_observed          5694
_reflns_number_total             6452
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+114.8508P] 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^)+(0.0614P)^2^+114.8508P] 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        8272.0(30)
_cod_original_formula_sum        'C35.50 H45 Cl4 N6 O3.50 Re2'
_cod_database_code               4300117