#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311194.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_4311194
loop_
_publ_author_name
'Lee D. McPherson'
'Markus Drees'
'Saeed I. Khan'
'Thomas Strassner'
'Mahdi M. Abu-Omar'
_publ_section_title
;
 Multielectron Atom Transfer Reactions of Perchlorate and Other Substrates
 Catalyzed by Rhenium Oxazoline and Thiazoline Complexes: Reaction
 Kinetics, Mechanisms, and Density Functional Theory Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4036
_journal_page_last               4050
_journal_paper_doi               10.1021/ic0498945
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H16 Cl N2 O6 Re'
_chemical_formula_weight         577.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.743(2)
_cell_angle_beta                 111.077(2)
_cell_angle_gamma                103.221(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3884(14)
_cell_length_b                   9.9732(15)
_cell_length_c                   10.9684(16)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      3.64
_cell_volume                     885.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5841
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.053
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.678440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs(Rigaku)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipi
_exptl_crystal_F_000             556
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.675
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+2.3896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                4001
_reflns_number_total             4048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0498945si20040127_014813.cif
_cod_data_source_block           abu200
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.277965(14) 0.185864(13) 0.132970(12) 0.01114(6) Uani 1 1 d . . .
Cl1 Cl -0.03334(12) -0.19983(11) 0.30164(13) 0.0303(2) Uani 1 1 d . . .
N1 N 0.4938(3) 0.1064(3) 0.1960(3) 0.0117(5) Uani 1 1 d . . .
N2 N 0.2755(4) 0.1659(3) 0.3116(3) 0.0142(6) Uani 1 1 d . . .
O1 O 0.1699(3) 0.0044(3) 0.0532(3) 0.0173(5) Uani 1 1 d . . .
O2 O 0.1308(3) 0.2644(3) 0.0868(3) 0.0173(5) Uani 1 1 d . . .
O3 O 0.3548(3) 0.2200(3) -0.0017(3) 0.0154(5) Uani 1 1 d . . .
O4 O 0.4514(3) 0.3703(3) 0.2544(3) 0.0136(5) Uani 1 1 d . . .
O5 O 0.7346(3) 0.0895(3) 0.2174(3) 0.0156(5) Uani 1 1 d . . .
O6 O 0.3829(4) 0.1793(3) 0.5371(3) 0.0219(6) Uani 1 1 d . . .
C1 C 0.5046(4) 0.2716(4) 0.0051(3) 0.0130(6) Uani 1 1 d . . .
C2 C 0.5234(4) 0.3579(4) -0.0782(4) 0.0153(6) Uani 1 1 d . . .
H2A H 0.4344 0.3816 -0.1331 0.018 Uiso 1 1 calc R . .
C3 C 0.6734(5) 0.4083(4) -0.0794(4) 0.0184(7) Uani 1 1 d . . .
H3 H 0.6877 0.4695 -0.1330 0.022 Uiso 1 1 calc R . .
C4 C 0.8027(5) 0.3703(4) -0.0031(4) 0.0187(7) Uani 1 1 d . . .
H4 H 0.9039 0.4033 -0.0066 0.022 Uiso 1 1 calc R . .
C5 C 0.7841(4) 0.2844(4) 0.0781(4) 0.0159(7) Uani 1 1 d . . .
H5 H 0.8725 0.2580 0.1298 0.019 Uiso 1 1 calc R . .
C6 C 0.6354(4) 0.2362(4) 0.0842(3) 0.0130(6) Uani 1 1 d . . .
C7 C 0.6161(4) 0.1431(4) 0.1679(3) 0.0121(6) Uani 1 1 d . . .
C8 C 0.6939(4) 0.0114(4) 0.3068(4) 0.0162(7) Uani 1 1 d . . .
H8A H 0.7636 0.0665 0.4052 0.019 Uiso 1 1 calc R . .
H8B H 0.7056 -0.0858 0.2868 0.019 Uiso 1 1 calc R . .
C9 C 0.5181(4) -0.0006(4) 0.2712(3) 0.0127(6) Uani 1 1 d . . .
H9A H 0.4444 -0.0998 0.2122 0.015 Uiso 1 1 calc R . .
H9B H 0.5002 0.0249 0.3554 0.015 Uiso 1 1 calc R . .
C10 C 0.5734(4) 0.4023(4) 0.3783(4) 0.0137(6) Uani 1 1 d . . .
C11 C 0.7189(5) 0.5101(4) 0.4145(4) 0.0184(7) Uani 1 1 d . . .
H11 H 0.7305 0.5601 0.3518 0.022 Uiso 1 1 calc R . .
C12 C 0.8462(5) 0.5441(4) 0.5417(4) 0.0232(8) Uani 1 1 d . . .
H12 H 0.9448 0.6184 0.5666 0.028 Uiso 1 1 calc R . .
C13 C 0.8307(5) 0.4700(4) 0.6341(4) 0.0240(8) Uani 1 1 d . . .
H13 H 0.9191 0.4920 0.7205 0.029 Uiso 1 1 calc R . .
C14 C 0.6853(5) 0.3641(4) 0.5983(4) 0.0200(7) Uani 1 1 d . . .
H14 H 0.6743 0.3143 0.6613 0.024 Uiso 1 1 calc R . .
C15 C 0.5541(4) 0.3293(4) 0.4707(4) 0.0142(6) Uani 1 1 d . . .
C16 C 0.3994(4) 0.2206(4) 0.4427(4) 0.0143(6) Uani 1 1 d . . .
C17 C 0.1247(4) 0.0642(4) 0.3009(4) 0.0174(7) Uani 1 1 d . . .
H17A H 0.0314 0.0591 0.2184 0.021 Uiso 1 1 calc R . .
H17B H 0.1061 0.1009 0.3828 0.021 Uiso 1 1 calc R . .
C18 C 0.1375(4) -0.0868(4) 0.2909(4) 0.0194(7) Uani 1 1 d . . .
H18A H 0.2387 -0.0804 0.3667 0.023 Uiso 1 1 calc R . .
H18B H 0.1406 -0.1296 0.2025 0.023 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Re1 O1 102.36(13) . . ?
O2 Re1 O3 95.85(12) . . ?
O1 Re1 O3 98.26(12) . . ?
O2 Re1 O4 94.38(12) . . ?
O1 Re1 O4 162.71(12) . . ?
O3 Re1 O4 84.16(11) . . ?
O2 Re1 N2 98.99(12) . . ?
O1 Re1 N2 89.89(12) . . ?
O3 Re1 N2 161.14(12) . . ?
O4 Re1 N2 83.17(11) . . ?
O2 Re1 N1 173.20(11) . . ?
O1 Re1 N1 83.65(11) . . ?
O3 Re1 N1 80.01(10) . . ?
O4 Re1 N1 79.90(10) . . ?
N2 Re1 N1 84.06(11) . . ?
C7 N1 C9 107.3(3) . . ?
C7 N1 Re1 125.6(2) . . ?
C9 N1 Re1 127.1(2) . . ?
C16 N2 C17 113.8(3) . . ?
C16 N2 Re1 129.5(2) . . ?
C17 N2 Re1 116.3(2) . . ?
C1 O3 Re1 132.9(2) . . ?
C10 O4 Re1 130.6(2) . . ?
C7 O5 C8 106.3(3) . . ?
O3 C1 C6 122.8(3) . . ?
O3 C1 C2 117.1(3) . . ?
C6 C1 C2 120.0(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 120.4(3) . . ?
C5 C6 C7 119.7(3) . . ?
N1 C7 O5 117.3(3) . . ?
N1 C7 C6 125.8(3) . . ?
O5 C7 C6 116.9(3) . . ?
O5 C8 C9 103.6(3) . . ?
O5 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
O5 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N1 C9 C8 103.1(3) . . ?
N1 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
N1 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
O4 C10 C11 119.2(3) . . ?
O4 C10 C15 120.3(3) . . ?
C11 C10 C15 120.5(3) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C16 118.0(3) . . ?
C10 C15 C16 123.3(3) . . ?
O6 C16 N2 120.5(3) . . ?
O6 C16 C15 119.6(3) . . ?
N2 C16 C15 119.9(3) . . ?
N2 C17 C18 110.7(3) . . ?
N2 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 Cl1 109.5(3) . . ?
C17 C18 H18A 109.8 . . ?
Cl1 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
Cl1 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
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
Re1 O2 1.712(3) . ?
Re1 O1 1.717(3) . ?
Re1 O3 1.917(2) . ?
Re1 O4 1.970(2) . ?
Re1 N2 2.018(3) . ?
Re1 N1 2.272(3) . ?
Cl1 C18 1.794(4) . ?
N1 C7 1.286(4) . ?
N1 C9 1.485(4) . ?
N2 C16 1.380(5) . ?
N2 C17 1.490(4) . ?
O3 C1 1.352(4) . ?
O4 C10 1.341(4) . ?
O5 C7 1.332(4) . ?
O5 C8 1.470(4) . ?
O6 C16 1.235(4) . ?
C1 C6 1.394(5) . ?
C1 C2 1.404(5) . ?
C2 C3 1.388(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.458(5) . ?
C8 C9 1.522(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.394(5) . ?
C10 C15 1.401(5) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.484(5) . ?
C17 C18 1.524(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Re1 N1 C7 -30.7(11) . . . . ?
O1 Re1 N1 C7 121.8(3) . . . . ?
O3 Re1 N1 C7 22.2(3) . . . . ?
O4 Re1 N1 C7 -63.6(3) . . . . ?
N2 Re1 N1 C7 -147.7(3) . . . . ?
O2 Re1 N1 C9 151.9(9) . . . . ?
O1 Re1 N1 C9 -55.6(3) . . . . ?
O3 Re1 N1 C9 -155.2(3) . . . . ?
O4 Re1 N1 C9 119.0(3) . . . . ?
N2 Re1 N1 C9 34.9(3) . . . . ?
O2 Re1 N2 C16 -122.1(3) . . . . ?
O1 Re1 N2 C16 135.4(3) . . . . ?
O3 Re1 N2 C16 19.4(6) . . . . ?
O4 Re1 N2 C16 -28.7(3) . . . . ?
N1 Re1 N2 C16 51.8(3) . . . . ?
O2 Re1 N2 C17 65.8(3) . . . . ?
O1 Re1 N2 C17 -36.7(2) . . . . ?
O3 Re1 N2 C17 -152.8(3) . . . . ?
O4 Re1 N2 C17 159.1(2) . . . . ?
N1 Re1 N2 C17 -120.4(2) . . . . ?
O2 Re1 O3 C1 134.0(3) . . . . ?
O1 Re1 O3 C1 -122.6(3) . . . . ?
O4 Re1 O3 C1 40.1(3) . . . . ?
N2 Re1 O3 C1 -7.8(5) . . . . ?
N1 Re1 O3 C1 -40.6(3) . . . . ?
O2 Re1 O4 C10 139.1(3) . . . . ?
O1 Re1 O4 C10 -26.4(5) . . . . ?
O3 Re1 O4 C10 -125.5(3) . . . . ?
N2 Re1 O4 C10 40.5(3) . . . . ?
N1 Re1 O4 C10 -44.6(3) . . . . ?
Re1 O3 C1 C6 39.0(5) . . . . ?
Re1 O3 C1 C2 -144.5(3) . . . . ?
O3 C1 C2 C3 -177.2(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
O3 C1 C6 C5 175.0(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
O3 C1 C6 C7 -1.9(5) . . . . ?
C2 C1 C6 C7 -178.2(3) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C9 N1 C7 O5 -4.4(4) . . . . ?
Re1 N1 C7 O5 177.7(2) . . . . ?
C9 N1 C7 C6 174.2(3) . . . . ?
Re1 N1 C7 C6 -3.6(5) . . . . ?
C8 O5 C7 N1 -6.1(4) . . . . ?
C8 O5 C7 C6 175.1(3) . . . . ?
C1 C6 C7 N1 -12.3(5) . . . . ?
C5 C6 C7 N1 170.8(3) . . . . ?
C1 C6 C7 O5 166.4(3) . . . . ?
C5 C6 C7 O5 -10.5(5) . . . . ?
C7 O5 C8 C9 13.3(4) . . . . ?
C7 N1 C9 C8 12.4(4) . . . . ?
Re1 N1 C9 C8 -169.8(2) . . . . ?
O5 C8 C9 N1 -15.2(3) . . . . ?
Re1 O4 C10 C11 148.8(3) . . . . ?
Re1 O4 C10 C15 -31.9(5) . . . . ?
O4 C10 C11 C12 -179.8(3) . . . . ?
C15 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C10 1.0(5) . . . . ?
C13 C14 C15 C16 -176.7(3) . . . . ?
O4 C10 C15 C14 179.0(3) . . . . ?
C11 C10 C15 C14 -1.8(5) . . . . ?
O4 C10 C15 C16 -3.5(5) . . . . ?
C11 C10 C15 C16 175.8(3) . . . . ?
C17 N2 C16 O6 3.5(5) . . . . ?
Re1 N2 C16 O6 -168.8(3) . . . . ?
C17 N2 C16 C15 -176.7(3) . . . . ?
Re1 N2 C16 C15 10.9(5) . . . . ?
C14 C15 C16 O6 10.0(5) . . . . ?
C10 C15 C16 O6 -167.5(3) . . . . ?
C14 C15 C16 N2 -169.7(3) . . . . ?
C10 C15 C16 N2 12.7(5) . . . . ?
C16 N2 C17 C18 -80.9(4) . . . . ?
Re1 N2 C17 C18 92.5(3) . . . . ?
N2 C17 C18 Cl1 172.3(3) . . . . ?
