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#$Date: 2019-11-26 04:34:31 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132690.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_4132690
loop_
_publ_author_name
'Haviv, Eynat'
'Azaiza-Dabbah, Dima'
'Carmieli, Raanan'
'Avram, Liat'
'Martin, Jan M. L.'
'Neumann, Ronny'
_publ_section_title
;
 A Thiourea Tether in the Second Coordination Sphere as a Binding Site for
 CO₂ and a Proton Donor Promotes the Electrochemical Reduction
 of CO₂ to CO Catalyzed by a Rhenium Bipyridine-Type Complex.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12451
_journal_page_last               12456
_journal_paper_doi               10.1021/jacs.8b05658
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '2(C42 H24 Cl2 F6 N8 O6 Re2 S2), C4 H8 O'
_chemical_formula_sum            'C88 H56 Cl4 F12 N16 O13 Re4 S4'
_chemical_formula_weight         2788.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.948(6)
_cell_length_b                   29.987(6)
_cell_length_c                   29.283(6)
_cell_measurement_reflns_used    67049
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2310
_cell_measurement_theta_min      3.6020
_cell_volume                     25803(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            222759
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.320
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       plate
_exptl_crystal_F_000             10720
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_platon_squeeze_details          'A.L.Spek (2015) Acta Cryst. C71, 9-18.'
_refine_diff_density_max         2.247
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         23537
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+132.7951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19956
_reflns_number_total             23537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05658_si_002.cif
_cod_data_source_block           n698
_cod_original_cell_volume        25804(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132690
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.797
