#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300117
loop_
_publ_author_name
'Enzo Alessio'
'Ennio Zangrando'
'Elisabetta Iengo'
'Michela Macchi'
'Patricia A. Marzilli'
'Luigi G. Marzilli'
_publ_section_title
;
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
;
_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/[σ²(Fo²)+(0.0614P)²+114.8508P] where  P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re Re 0.34060(2) 0.07838(2) 0.15448(2) 0.03181(15) Uani 1 d . .
ReA Re 0.21876(2) 0.17975(2) 0.05104(2) 0.02807(14) Uani 1 d . .
Cl1 Cl 0.3649(2) 0.17071(11) 0.21211(11) 0.0368(6) Uani 1 d . .
Cl2 Cl 0.45739(15) 0.09857(12) 0.10043(12) 0.0382(6) Uani 1 d . .
Cl2A Cl 0.19470(15) 0.25518(11) 0.12514(11) 0.0336(5) Uani 1 d . .
Cl1A Cl 0.10795(14) 0.11977(11) 0.08136(11) 0.0332(5) Uani 1 d . .
O1 O 0.2837(4) 0.1288(3) 0.1009(3) 0.034(2) Uani 1 d . .
O2 O 0.3821(5) 0.0234(3) 0.1971(3) 0.046(2) Uani 1 d . .
O2A O 0.1754(4) 0.2208(3) -0.0025(3) 0.0317(15) Uani 1 d . .
N1 N 0.3154(5) -0.0015(4) 0.0977(4) 0.034(2) Uani 1 d . .
N2 N 0.2337(5) 0.0685(4) 0.1978(4) 0.035(2) Uani 1 d . .
N3 N 0.1239(6) 0.1011(4) 0.2374(4) 0.041(2) Uani 1 d . .
N1A N 0.3259(5) 0.2270(4) 0.0302(4) 0.032(2) Uani 1 d . .
N2A N 0.2503(6) 0.1075(4) -0.0097(4) 0.037(2) Uani 1 d . .
N3A N 0.3259(5) 0.0406(4) -0.0563(4) 0.038(2) Uani 1 d . .
C1 C 0.2455(7) -0.0116(4) 0.0743(4) 0.034(2) Uani 1 d . .
H1 H 0.2045(7) 0.0183(4) 0.0813(4) 0.041 Uiso 1 calc R .
C2 C 0.2318(7) -0.0641(5) 0.0405(5) 0.042(3) Uani 1 d . .
C3 C 0.2921(8) -0.1067(5) 0.0289(5) 0.046(3) Uani 1 d . .
H3 H 0.2834(8) -0.1427(5) 0.0046(5) 0.055 Uiso 1 calc R .
C4 C 0.3648(7) -0.0967(5) 0.0528(5) 0.038(3) Uani 1 d . .
C5 C 0.3744(7) -0.0436(5) 0.0863(5) 0.039(3) Uani 1 d . .
H5 H 0.4245(7) -0.0356(5) 0.1024(5) 0.046 Uiso 1 calc R .
C6 C 0.1875(6) 0.1181(6) 0.2107(5) 0.041(3) Uani 1 d . .
H6 H 0.1997(6) 0.1615(6) 0.2013(5) 0.049 Uiso 1 calc R .
C7 C 0.1244(7) 0.0360(5) 0.2422(5) 0.044(3) Uani 1 d . .
C8 C 0.1919(7) 0.0146(5) 0.2174(5) 0.037(2) Uani 1 d . .
C9 C 0.2066(10) -0.0505(6) 0.2130(6) 0.066(4) Uani 1 d . .
H9 H 0.2536(10) -0.0660(6) 0.1962(6) 0.079 Uiso 1 calc R .
C10 C 0.1505(10) -0.0927(6) 0.2339(7) 0.072(5) Uani 1 d . .
C11 C 0.0842(9) -0.0694(6) 0.2614(7) 0.065(4) Uani 1 d . .
C12 C 0.0693(8) -0.0055(6) 0.2658(5) 0.056(3) Uani 1 d . .
H12 H 0.0235(8) 0.0102(6) 0.2841(5) 0.067 Uiso 1 calc R .
C13 C 0.0594(8) 0.1447(7) 0.2531(5) 0.057(3) Uani 1 d . .
H13A H 0.0454(37) 0.1379(32) 0.2934(12) 0.085 Uiso 1 calc R .
H13B H 0.0140(19) 0.1357(30) 0.2287(27) 0.085 Uiso 1 calc R .
H13C H 0.0760(19) 0.1895(7) 0.2475(37) 0.085 Uiso 1 calc R .
C14 C 0.1577(10) -0.1630(7) 0.2234(8) 0.078(5) Uani 1 d . .
H14A H 0.1117(36) -0.1783(13) 0.2023(49) 0.118 Uiso 1 calc R .
H14B H 0.1613(77) -0.1857(9) 0.2602(8) 0.118 Uiso 1 calc R .
H14C H 0.2049(40) -0.1714(9) 0.2008(48) 0.118 Uiso 1 calc R .
C15 C 0.0231(12) -0.1169(8) 0.2861(9) 0.108(8) Uani 1 d . .
H15A H 0.0476(26) -0.1437(51) 0.3157(48) 0.161 Uiso 1 calc R .
H15B H 0.0031(70) -0.1444(53) 0.2552(15) 0.161 Uiso 1 calc R .
H15C H -0.0202(45) -0.0925(8) 0.3031(62) 0.161 Uiso 1 calc R .
C16 C 0.1527(8) -0.0762(6) 0.0168(6) 0.052(3) Uani 1 d . .
H16A H 0.1263(20) -0.1091(30) 0.0400(23) 0.078 Uiso 1 calc R .
H16B H 0.1573(8) -0.0914(40) -0.0229(14) 0.078 Uiso 1 calc R .
H16C H 0.1223(18) -0.0362(11) 0.0176(34) 0.078 Uiso 1 calc R .
C17 C 0.4318(8) -0.1414(5) 0.0413(6) 0.050(3) Uani 1 d . .
H17A H 0.4158(17) -0.1858(7) 0.0494(35) 0.075 Uiso 1 calc R .
H17B H 0.4760(18) -0.1297(26) 0.0659(26) 0.075 Uiso 1 calc R .
H17C H 0.4473(33) -0.1378(30) 0.0009(10) 0.075 Uiso 1 calc R .
C1A C 0.3457(6) 0.2392(4) -0.0242(4) 0.033(2) Uani 1 d . .
H1A H 0.3086(6) 0.2301(4) -0.0535(4) 0.040 Uiso 1 calc R .
C2A C 0.4165(6) 0.2641(4) -0.0401(4) 0.033(2) Uani 1 d . .
C3A C 0.4702(6) 0.2767(5) 0.0022(5) 0.036(2) Uani 1 d . .
H3A H 0.5202(6) 0.2933(5) -0.0075(5) 0.044 Uiso 1 calc R .
C4A C 0.4513(6) 0.2651(4) 0.0591(4) 0.032(2) Uani 1 d . .
C5A C 0.3777(6) 0.2411(5) 0.0714(4) 0.032(2) Uani 1 d . .
H5A H 0.3635(6) 0.2344(5) 0.1103(4) 0.038 Uiso 1 calc R .
C6A C 0.3226(7) 0.0863(5) -0.0163(5) 0.039(3) Uani 1 d . .
C7A C 0.2522(7) 0.0331(5) -0.0780(5) 0.040(3) Uani 1 d . .
C8A C 0.2039(6) 0.0752(5) -0.0483(4) 0.032(2) Uani 1 d . .
C9A C 0.1263(8) 0.0784(5) -0.0599(4) 0.044(3) Uani 1 d . .
H9A H 0.0936(8) 0.1084(5) -0.0405(4) 0.052 Uiso 1 calc R .
C10A C 0.0957(8) 0.0366(5) -0.1012(5) 0.045(3) Uani 1 d . .
C11A C 0.1442(8) -0.0071(6) -0.1297(5) 0.049(3) Uani 1 d . .
C12A C 0.2231(9) -0.0101(6) -0.1196(5) 0.052(3) Uani 1 d . .
H12A H 0.2561(9) -0.0395(6) -0.1393(5) 0.062 Uiso 1 calc R .
C13A C 0.3967(8) 0.0048(6) -0.0731(6) 0.052(3) Uani 1 d . .
H13D H 0.4123(30) 0.0174(31) -0.1120(15) 0.079 Uiso 1 calc R .
H13E H 0.3859(16) -0.0416(6) -0.0722(36) 0.079 Uiso 1 calc R .
H13F H 0.4392(16) 0.0147(32) -0.0462(22) 0.079 Uiso 1 calc R .
C14A C 0.0091(8) 0.0389(6) -0.1141(6) 0.056(3) Uani 1 d . .
H14D H -0.0159(12) -0.0002(21) -0.0994(35) 0.085 Uiso 1 calc R .
H14E H 0.0012(8) 0.0416(44) -0.1557(6) 0.085 Uiso 1 calc R .
H14F H -0.0140(13) 0.0768(25) -0.0956(33) 0.085 Uiso 1 calc R .
C15A C 0.1076(11) -0.0550(7) -0.1715(6) 0.074(5) Uani 1 d . .
H15D H 0.0831(62) -0.0315(7) -0.2033(27) 0.112 Uiso 1 calc R .
H15E H 0.0680(48) -0.0807(40) -0.1515(14) 0.112 Uiso 1 calc R .
H15F H 0.1482(15) -0.0836(37) -0.1867(38) 0.112 Uiso 1 calc R .
C16A C 0.4359(7) 0.2756(6) -0.1030(5) 0.048(3) Uani 1 d . .
H16D H 0.4781(35) 0.2465(30) -0.1147(11) 0.072 Uiso 1 calc R .
H16E H 0.4526(51) 0.3204(13) -0.1082(8) 0.072 Uiso 1 calc R .
H16F H 0.3894(15) 0.2673(41) -0.1264(6) 0.072 Uiso 1 calc R .
C17A C 0.5082(7) 0.2748(6) 0.1068(5) 0.045(3) Uani 1 d . .
H17D H 0.5605(10) 0.2817(39) 0.0908(5) 0.067 Uiso 1 calc R .
H17E H 0.5087(36) 0.2365(17) 0.1315(21) 0.067 Uiso 1 calc R .
H17F H 0.4928(27) 0.3125(24) 0.1294(21) 0.067 Uiso 1 calc R .
C18 C 0.2789(17) -0.1966(13) 0.3346(13) 0.078(9) Uiso 0.50 d PD .
O3 O 0.2235(14) -0.1715(11) 0.3589(10) 0.083(6) Uiso 0.50 d PD .
C19 C 0.2833(20) -0.2651(13) 0.3402(13) 0.070(8) Uiso 0.50 d PD .
C20 C 0.3337(15) -0.1579(11) 0.2976(10) 0.048(6) Uiso 0.50 d PD .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re O2 1.669(7) . ?
Re O1 1.899(7) . ?
Re N2 2.100(9) . ?
Re N1 2.164(9) . ?
Re Cl1 2.376(3) . ?
Re Cl2 2.399(3) . ?
ReA O2A 1.683(7) . ?
ReA O1 1.923(7) . ?
ReA N2A 2.131(8) . ?
ReA N1A 2.135(8) . ?
ReA Cl2A 2.366(2) . ?
ReA Cl1A 2.376(2) . ?
N1 C1 1.330(15) . ?
N1 C5 1.362(14) . ?
N2 C6 1.332(14) . ?
N2 C8 1.403(13) . ?
N3 C6 1.304(14) . ?
N3 C7 1.355(14) . ?
N3 C13 1.472(14) . ?
N1A C1A 1.338(13) . ?
N1A C5A 1.338(13) . ?
N2A C6A 1.321(15) . ?
N2A C8A 1.375(13) . ?
N3A C6A 1.329(14) . ?
N3A C7A 1.37(2) . ?
N3A C13A 1.476(14) . ?
C1 C2 1.364(15) . ?
C2 C3 1.39(2) . ?
C2 C16 1.48(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.360(15) . ?
C4 C17 1.50(2) . ?
C7 C8 1.37(2) . ?
C7 C12 1.39(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.39(2) . ?
C10 C11 1.39(2) . ?
C10 C14 1.48(2) . ?
C11 C12 1.35(2) . ?
C11 C15 1.55(2) . ?
C1A C2A 1.368(15) . ?
C2A C3A 1.37(2) . ?
C2A C16A 1.520(15) . ?
C3A C4A 1.386(14) . ?
C4A C5A 1.384(15) . ?
C4A C17A 1.492(15) . ?
C7A C8A 1.39(2) . ?
C7A C12A 1.41(2) . ?
C8A C9A 1.36(2) . ?
