#------------------------------------------------------------------------------
#$Date: 2017-04-04 06:06:32 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345573.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_4345573
loop_
_publ_author_name
'Nganga, John K.'
'Samanamu, Christian R.'
'Tanski, Joseph M.'
'Pacheco, Carlos'
'Saucedo, Cesar'
'Batista, Victor S.'
'Grice, Kyle A.'
'Ertem, Mehmed Z.'
'Angeles-Boza, Alfredo M'
_publ_contact_author             'Alfredo Angeles-Boza'
_publ_section_title
;
 Electrochemical Reduction of CO2 Catalyzed by
 Re(pyridine-oxazoline)(CO)3Cl Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3214
_journal_page_last               3226
_journal_paper_doi               10.1021/acs.inorgchem.6b02384
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C11 H8 Cl N2 O4 Re, C3 H3'
_chemical_formula_sum            'C14 H11 Cl N2 O4 Re'
_chemical_formula_weight         492.90
_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                76.7960(10)
_cell_angle_beta                 78.3760(10)
_cell_angle_gamma                88.6210(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8623(3)
_cell_length_b                   8.1392(3)
_cell_length_c                   12.4806(5)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.57
_cell_volume                     761.41(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12296
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    8.173
_exptl_absorpt_correction_T_max  0.5609
_exptl_absorpt_correction_T_min  0.4405
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.0947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0405
_reflns_number_gt                4312
_reflns_number_total             4611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02384_si_002.cif
_cod_data_source_block           aab1605re
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345573
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
Re Re 0.614317(11) 0.734222(10) 0.222463(7) 0.01726(3) Uani 1 1 d .
Cl Cl 0.82777(7) 0.54835(7) 0.31023(5) 0.02359(11) Uani 1 1 d .
O1 O 0.4883(2) 0.8427(3) 0.44417(16) 0.0338(4) Uani 1 1 d .
O2 O 0.8701(3) 1.0371(2) 0.14440(17) 0.0366(4) Uani 1 1 d .
O3 O 0.3396(3) 0.9502(2) 0.11822(18) 0.0370(5) Uani 1 1 d .
O4 O 0.4543(2) 0.2439(2) 0.22227(15) 0.0264(4) Uani 1 1 d .
N1 N 0.7059(2) 0.6190(2) 0.07861(16) 0.0186(4) Uani 1 1 d .
N2 N 0.4683(2) 0.4988(2) 0.26069(16) 0.0190(4) Uani 1 1 d .
C1 C 0.5330(3) 0.8034(3) 0.3606(2) 0.0224(4) Uani 1 1 d .
C2 C 0.7729(3) 0.9235(3) 0.1742(2) 0.0248(5) Uani 1 1 d .
C3 C 0.4417(3) 0.8690(3) 0.1565(2) 0.0246(5) Uani 1 1 d .
C4 C 0.8176(3) 0.6881(3) -0.01658(19) 0.0222(4) Uani 1 1 d .
H4A H 0.8577 0.8011 -0.0278 0.027 Uiso 1 1 calc R
C5 C 0.8769(3) 0.5997(3) -0.0995(2) 0.0247(5) Uani 1 1 d .
H5A H 0.9562 0.6520 -0.1661 0.030 Uiso 1 1 calc R
C6 C 0.8196(3) 0.4355(3) -0.0844(2) 0.0254(5) Uani 1 1 d .
H6A H 0.8598 0.3733 -0.1400 0.031 Uiso 1 1 calc R
C7 C 0.7019(3) 0.3623(3) 0.0134(2) 0.0224(4) Uani 1 1 d .
H7A H 0.6589 0.2501 0.0256 0.027 Uiso 1 1 calc R
C8 C 0.6497(3) 0.4578(3) 0.09209(18) 0.0182(4) Uani 1 1 d .
C9 C 0.5216(3) 0.3997(3) 0.19635(19) 0.0191(4) Uani 1 1 d .
C10 C 0.3337(4) 0.2288(3) 0.3314(2) 0.0297(5) Uani 1 1 d .
H10A H 0.3761 0.1467 0.3914 0.036 Uiso 1 1 calc R
H10B H 0.2164 0.1922 0.3275 0.036 Uiso 1 1 calc R
C11 C 0.3309(3) 0.4077(3) 0.3531(2) 0.0257(5) Uani 1 1 d .
H11A H 0.2164 0.4595 0.3493 0.031 Uiso 1 1 calc R
H11B H 0.3582 0.4061 0.4274 0.031 Uiso 1 1 calc R
C1S C 0.1066(3) -0.0720(3) 0.5732(2) 0.0299(5) Uani 1 1 d .
H1SA H 0.1797 -0.1212 0.6233 0.036 Uiso 1 1 calc R
C2S C 0.0402(3) 0.0870(3) 0.5756(2) 0.0305(5) Uani 1 1 d .
H2SA H 0.0676 0.1464 0.6274 0.037 Uiso 1 1 calc R
C3S C -0.0667(3) 0.1591(3) 0.5020(2) 0.0298(5) Uani 1 1 d .
H3SA H -0.1122 0.2680 0.5033 0.036 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
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'
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'
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'
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
C2 Re C1 88.98(10) .
C2 Re C3 90.12(10) .
C1 Re C3 90.15(10) .
C2 Re N2 170.34(9) .
C1 Re N2 99.17(9) .
C3 Re N2 95.01(8) .
C2 Re N1 96.94(9) .
C1 Re N1 172.04(8) .
C3 Re N1 95.14(8) .
N2 Re N1 74.48(7) .
C2 Re Cl 92.60(7) .
C1 Re Cl 90.03(7) .
C3 Re Cl 177.28(7) .
N2 Re Cl 82.28(5) .
N1 Re Cl 84.40(5) .
C9 O4 C10 105.30(18) .
C4 N1 C8 117.7(2) .
C4 N1 Re 126.71(16) .
C8 N1 Re 115.47(14) .
C9 N2 C11 107.66(19) .
C9 N2 Re 115.25(15) .
C11 N2 Re 136.54(15) .
O1 C1 Re 178.1(2) .
O2 C2 Re 179.3(2) .
O3 C3 Re 179.1(2) .
N1 C4 C5 122.2(2) .
N1 C4 H4A 118.9 .
C5 C4 H4A 118.9 .
C6 C5 C4 119.5(2) .
C6 C5 H5A 120.2 .
C4 C5 H5A 120.2 .
C5 C6 C7 119.1(2) .
C5 C6 H6A 120.4 .
C7 C6 H6A 120.4 .
C8 C7 C6 118.0(2) .
C8 C7 H7A 121.0 .
C6 C7 H7A 121.0 .
N1 C8 C7 123.5(2) .
N1 C8 C9 112.57(19) .
C7 C8 C9 123.9(2) .
N2 C9 O4 119.2(2) .
N2 C9 C8 120.7(2) .
O4 C9 C8 120.01(19) .
O4 C10 C11 104.43(18) .
O4 C10 H10A 110.9 .
C11 C10 H10A 110.9 .
O4 C10 H10B 110.9 .
C11 C10 H10B 110.9 .
H10A C10 H10B 108.9 .
N2 C11 C10 102.86(19) .
N2 C11 H11A 111.2 .
C10 C11 H11A 111.2 .
N2 C11 H11B 111.2 .
C10 C11 H11B 111.2 .
H11A C11 H11B 109.1 .
C3S C1S C2S 120.3(2) 2_556
C3S C1S H1SA 119.9 2_556
C2S C1S H1SA 119.9 .
C1S C2S C3S 119.8(2) .
C1S C2S H2SA 120.1 .
C3S C2S H2SA 120.1 .
C1S C3S C2S 119.9(2) 2_556
C1S C3S H3SA 120.1 2_556
C2S C3S H3SA 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re C2 1.912(2) .
Re C1 1.918(2) .
Re C3 1.921(2) .
Re N2 2.1643(18) .
Re N1 2.1990(19) .
Re Cl 2.4833(5) .
O1 C1 1.146(3) .
O2 C2 1.157(3) .
O3 C3 1.137(3) .
O4 C9 1.330(3) .
O4 C10 1.475(3) .
N1 C4 1.341(3) .
N1 C8 1.357(3) .
N2 C9 1.271(3) .
N2 C11 1.481(3) .
C4 C5 1.392(3) .
C4 H4A 0.9500 .
C5 C6 1.379(3) .
C5 H5A 0.9500 .
C6 C7 1.393(3) .
C6 H6A 0.9500 .
C7 C8 1.382(3) .
C7 H7A 0.9500 .
C8 C9 1.464(3) .
C10 C11 1.539(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C1S C3S 1.383(4) 2_556
C1S C2S 1.388(4) .
C1S H1SA 0.9500 .
C2S C3S 1.391(4) .
C2S H2SA 0.9500 .
C3S C1S 1.383(4) 2_556
C3S H3SA 0.9500 .
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_4
C2 Re N1 C4 -9.7(2) . .
C1 Re N1 C4 -147.5(5) . .
C3 Re N1 C4 81.03(19) . .
N2 Re N1 C4 174.8(2) . .
Cl Re N1 C4 -101.67(18) . .
C2 Re N1 C8 166.17(16) . .
C1 Re N1 C8 28.4(6) . .
C3 Re N1 C8 -103.08(16) . .
N2 Re N1 C8 -9.29(14) . .
Cl Re N1 C8 74.23(15) . .
C2 Re N2 C9 -17.0(6) . .
C1 Re N2 C9 -164.18(17) . .
C3 Re N2 C9 104.85(17) . .
N1 Re N2 C9 10.89(16) . .
Cl Re N2 C9 -75.40(16) . .
C2 Re N2 C11 153.2(5) . .
C1 Re N2 C11 6.0(2) . .
C3 Re N2 C11 -85.0(2) . .
N1 Re N2 C11 -178.9(2) . .
Cl Re N2 C11 94.8(2) . .
C2 Re C1 O1 -81(7) . .
C3 Re C1 O1 -171(7) . .
N2 Re C1 O1 94(7) . .
N1 Re C1 O1 57(7) . .
Cl Re C1 O1 11(7) . .
C1 Re C2 O2 150(20) . .
C3 Re C2 O2 -120(20) . .
N2 Re C2 O2 2(21) . .
N1 Re C2 O2 -25(20) . .
Cl Re C2 O2 60(20) . .
C2 Re C3 O3 -56(17) . .
C1 Re C3 O3 33(17) . .
N2 Re C3 O3 132(17) . .
N1 Re C3 O3 -153(17) . .
Cl Re C3 O3 127(16) . .
C8 N1 C4 C5 -0.5(3) . .
Re N1 C4 C5 175.34(16) . .
N1 C4 C5 C6 0.1(3) . .
C4 C5 C6 C7 0.6(3) . .
C5 C6 C7 C8 -0.9(3) . .
C4 N1 C8 C7 0.2(3) . .
Re N1 C8 C7 -176.13(17) . .
C4 N1 C8 C9 -177.01(19) . .
Re N1 C8 C9 6.7(2) . .
C6 C7 C8 N1 0.5(3) . .
C6 C7 C8 C9 177.4(2) . .
C11 N2 C9 O4 -1.6(3) . .
Re N2 C9 O4 171.31(15) . .
C11 N2 C9 C8 175.57(19) . .
Re N2 C9 C8 -11.5(3) . .
C10 O4 C9 N2 -3.3(3) . .
C10 O4 C9 C8 179.5(2) . .
N1 C8 C9 N2 3.2(3) . .
C7 C8 C9 N2 -174.0(2) . .
N1 C8 C9 O4 -179.68(19) . .
C7 C8 C9 O4 3.2(3) . .
C9 O4 C10 C11 6.4(3) . .
C9 N2 C11 C10 5.5(3) . .
Re N2 C11 C10 -165.15(17) . .
O4 C10 C11 N2 -7.1(3) . .
C3S C1S C2S C3S -0.1(4) 2_556 .
C1S C2S C3S C1S 0.1(4) . 2_556
