#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:51:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179266 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/86/4318667.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_4318667
loop_
_publ_author_name
'Andrés Vega'
'Víctor Calvo'
'Jorge Manzur'
'Evgenia Spodine'
'Jean-Yves Saillard'
_publ_section_title
;
 New Dirhenium(III) Compounds Bridged by Carboxylate Ligands:
 N(C4H9)4[Re2(OOCCF3)Cl6] and Re2(OOCCCHCo2(CO)6)4Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5382
_journal_page_last               5387
_journal_paper_doi               10.1021/ic020234e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 Cl2 O8 Re2'
_chemical_formula_weight         667.38
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.802(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7417(14)
_cell_length_b                   11.5947(17)
_cell_length_c                   12.8756(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1376.7(3)
_computing_data_collection       'Bruker SMART (BRUKER 1996)'
_computing_data_reduction        'Bruker SAINTPLUS V6.02 (BRUKER 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_publication_material  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_refinement  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_solution    'Bruker SHELXTL V6.10(BRUKER 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Siemens SMART 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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7930
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    17.987
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   'empirical (Bruker, 1996)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.546
_refine_diff_density_min         -2.962
_refine_diff_density_rms         0.397
_refine_ls_extinction_coef       0.00033(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2444
_reflns_number_total             3035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020234e_1.cif
_cod_data_source_block           RE2CL2C08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.40111(4) 0.12050(3) 0.17389(3) 0.02784(17) Uani 1 1 d . . .
Re2 Re 0.81461(4) 0.12635(3) 0.27680(3) 0.02795(17) Uani 1 1 d . . .
Cl1 Cl 0.6045(2) 0.24019(19) 0.29668(18) 0.0360(5) Uani 1 1 d . . .
Cl2 Cl 0.6112(2) 0.0082(2) 0.15273(19) 0.0389(5) Uani 1 1 d . . .
C1 C 0.4060(11) 0.0243(8) 0.3039(7) 0.037(2) Uani 1 1 d . . .
O1 O 0.4058(9) -0.0270(7) 0.3785(6) 0.060(2) Uani 1 1 d . . .
C2 C 0.2488(11) 0.2139(8) 0.1953(7) 0.038(2) Uani 1 1 d . . .
O2 O 0.1579(9) 0.2675(7) 0.2087(6) 0.057(2) Uani 1 1 d . . .
C3 C 0.2585(11) 0.0207(8) 0.0786(7) 0.037(2) Uani 1 1 d . . .
O3 O 0.1699(8) -0.0381(7) 0.0229(6) 0.055(2) Uani 1 1 d . . .
C4 C 0.3989(10) 0.2157(9) 0.0439(7) 0.038(2) Uani 1 1 d . . .
O4 O 0.3954(10) 0.2715(7) -0.0297(6) 0.061(2) Uani 1 1 d . . .
C5 C 0.8093(11) 0.0270(8) 0.4020(7) 0.037(2) Uani 1 1 d . . .
O5 O 0.8126(10) -0.0308(7) 0.4732(6) 0.064(2) Uani 1 1 d . . .
C6 C 0.9598(11) 0.2228(8) 0.3748(7) 0.036(2) Uani 1 1 d . . .
O6 O 1.0495(8) 0.2774(7) 0.4344(6) 0.056(2) Uani 1 1 d . . .
C7 C 0.9653(10) 0.0351(7) 0.2544(7) 0.0326(19) Uani 1 1 d . . .
O7 O 1.0566(8) -0.0188(7) 0.2415(6) 0.058(2) Uani 1 1 d . . .
C8 C 0.8121(11) 0.2261(9) 0.1486(7) 0.039(2) Uani 1 1 d . . .
O8 O 0.8141(10) 0.2849(7) 0.0782(6) 0.062(2) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
Re Re -1.0185 7.2310 '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
C3 Re1 C2 89.9(4) . . ?
C3 Re1 C4 89.3(4) . . ?
C2 Re1 C4 90.5(4) . . ?
C3 Re1 C1 90.9(4) . . ?
C2 Re1 C1 90.3(4) . . ?
C4 Re1 C1 179.2(4) . . ?
C3 Re1 Cl2 93.7(3) . . ?
C2 Re1 Cl2 176.3(3) . . ?
C4 Re1 Cl2 89.1(3) . . ?
C1 Re1 Cl2 90.1(3) . . ?
C3 Re1 Cl1 175.1(3) . . ?
C2 Re1 Cl1 95.0(3) . . ?
C4 Re1 Cl1 90.9(3) . . ?
C1 Re1 Cl1 88.9(3) . . ?
Cl2 Re1 Cl1 81.37(7) . . ?
C7 Re2 C6 89.0(4) . . ?
C7 Re2 C5 91.4(4) . . ?
C6 Re2 C5 90.6(4) . . ?
C7 Re2 C8 90.1(4) . . ?
C6 Re2 C8 90.9(4) . . ?
C5 Re2 C8 177.9(4) . . ?
C7 Re2 Cl2 95.1(3) . . ?
C6 Re2 Cl2 175.8(3) . . ?
C5 Re2 Cl2 88.8(3) . . ?
C8 Re2 Cl2 89.6(3) . . ?
C7 Re2 Cl1 176.4(3) . . ?
C6 Re2 Cl1 94.5(3) . . ?
C5 Re2 Cl1 89.2(3) . . ?
C8 Re2 Cl1 89.3(3) . . ?
Cl2 Re2 Cl1 81.37(7) . . ?
Re1 Cl1 Re2 98.53(7) . . ?
Re2 Cl2 Re1 98.73(8) . . ?
O1 C1 Re1 177.5(9) . . ?
O2 C2 Re1 178.8(9) . . ?
O3 C3 Re1 177.9(9) . . ?
O4 C4 Re1 178.5(9) . . ?
O5 C5 Re2 176.8(10) . . ?
O6 C6 Re2 177.8(9) . . ?
O7 C7 Re2 179.4(9) . . ?
O8 C8 Re2 177.8(9) . . ?
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 Cl1 2.516(2) . ?
Re1 Cl2 2.513(2) . ?
Re2 Cl1 2.517(2) . ?
Re2 Cl2 2.513(2) . ?
Re1 C1 1.999(9) . ?
Re1 C2 1.927(10) . ?
Re1 C3 1.917(10) . ?
Re1 C4 1.999(9) . ?
Re2 C5 1.995(9) . ?
Re2 C6 1.921(9) . ?
Re2 C7 1.905(9) . ?
Re2 C8 2.009(10) . ?
C1 O1 1.130(11) . ?
C2 O2 1.140(12) . ?
C3 O3 1.151(12) . ?
C4 O4 1.140(11) . ?
C5 O5 1.127(11) . ?
C6 O6 1.150(11) . ?
C7 O7 1.142(11) . ?
C8 O8 1.139(11) . ?
