#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007265
loop_
_publ_author_name
'Flörke, Ulrich'
'Haupt, Hans-Jürgen'
_publ_section_title
;
 Octacarbonyl(μ-dicyclohexylphosphanido)(μ-trifluoromethylmercury)dirhenium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800015
_journal_paper_doi               10.1107/S0108270198099727
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Hg Re2 (C F3 )(C12 H22 P )(C O )8 ]'
_chemical_formula_sum            'C21 H22 F3 Hg O8 P Re2'
_chemical_formula_weight         1063.35
_chemical_name_systematic
;
 (μ-dicyclohexylphosphido)(μ-trifluormethyl-mercury)-octacarbonyl-dirhenium
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.247(2)
_cell_length_b                   11.371(2)
_cell_length_c                   16.727(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     2709.8(8)
_computing_structure_refinement  'SHELXTL V5 (Siemens, 1995)'
_computing_structure_solution    'SHELXTL V5 (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       omega-2theta
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6455
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.685
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL (Siemens, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.071
_refine_ls_extinction_coef       0.00019(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_obs          .0364
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         .0740
_reflns_number_observed          2259
_reflns_number_total             3289
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0033.cif
_cod_data_source_block           s425
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] 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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2007265
_cod_database_fobs_code          2007265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Re1 .77290(2) .14218(3) .31747(2) .03283(13) Uani d . 1 . Re
Hg1 .83000(4) .0000 .44542(3) .0467(2) Uani d S 1 . Hg
P1 .7247(2) .0000 .2151(2) .0271(6) Uani d S 1 . P
C1 .8140(7) .2496(9) .4025(6) .051(3) Uani d . 1 . C
O1 .8351(6) .3176(7) .4486(4) .074(2) Uani d . 1 . O
C2 .7409(6) .2783(9) .2529(6) .042(2) Uani d . 1 . C
O2 .7249(5) .3581(6) .2156(5) .063(2) Uani d . 1 . O
C3 .9038(6) .1381(8) .2760(6) .041(2) Uani d . 1 . C
O3 .9783(4) .1387(6) .2501(5) .062(2) Uani d . 1 . O
C4 .6420(7) .1408(8) .3617(6) .047(2) Uani d . 1 . C
O4 .5678(5) .1426(7) .3840(5) .068(2) Uani d . 1 . O
C5 .8892(13) .0000 .5680(9) .051(4) Uani d S 1 . C
F1 .9354(9) -.0850(10) .5815(6) .189(6) Uani d . 1 . F
F2 .8220(12) .0000 .6200(9) .190(8) Uani d S 1 . F
C11 .7969(8) .0000 .1232(7) .032(3) Uani d S 1 . C
H11 .8610(8) .0000 .1413(7) .03(2) Uiso d SR 1 . H
C12 .7903(7) .1094(8) .0699(6) .048(2) Uani d . 1 . C
H12A .7940(7) .1787(8) .1026(6) .048(9) Uiso d R 1 . H
H12B .7302(7) .1088(8) .0436(6) .048(9) Uiso d R 1 . H
C13 .8660(7) .1084(8) .0071(6) .052(3) Uani d . 1 . C
H13A .9256(7) .1139(8) .0339(6) .048(9) Uiso d R 1 . H
H13B .8589(7) .1767(8) -.0261(6) .048(9) Uiso d R 1 . H
C14 .8652(9) .0000 -.0427(8) .047(3) Uani d S 1 . C
H14A .9189(9) .0000 -.0771(8) .048(9) Uiso d SR 1 . H
H14B .8098(9) .0000 -.0756(8) .048(9) Uiso d SR 1 . H
C21 .5974(7) .0000 .1903(7) .030(3) Uani d S 1 . C
H21 .5663(7) .0000 .2410(7) .03(2) Uiso d SR 1 . H
C22 .5610(6) .1110(8) .1500(7) .049(3) Uani d . 1 . C
H22A .5867(6) .1160(8) .0972(7) .048(9) Uiso d R 1 . H
H22B .5815(6) .1784(8) .1800(7) .048(9) Uiso d R 1 . H
C23 .4556(6) .1090(9) .1443(8) .065(3) Uani d . 1 . C
H23A .4337(6) .1761(9) .1147(8) .048(9) Uiso d R 1 . H
H23B .4310(6) .1146(9) .1975(8) .048(9) Uiso d R 1 . H
C24 .4162(9) .0000 .1060(10) .064(5) Uani d S 1 . C
H24A .4333(9) .0000 .0506(10) .048(9) Uiso d SR 1 . H
H24B .3489(9) .0000 .1088(10) .048(9) Uiso d SR 1 . H
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Hg Hg -2.3894 9.2266 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 Re1 C1 . . 88.6(4)
C2 Re1 C3 . . 92.4(4)
C1 Re1 C3 . . 89.5(4)
C2 Re1 C4 . . 89.7(4)
C1 Re1 C4 . . 90.7(4)
C3 Re1 C4 . . 177.8(4)
C2 Re1 P1 . . 94.2(3)
C1 Re1 P1 . . 177.2(3)
C3 Re1 P1 . . 90.0(3)
C4 Re1 P1 . . 89.7(3)
C2 Re1 Hg1 . . 162.3(3)
C1 Re1 Hg1 . . 73.8(3)
C3 Re1 Hg1 . . 89.1(2)
C4 Re1 Hg1 . . 88.9(3)
P1 Re1 Hg1 . . 103.44(5)
C2 Re1 Re1 . 6 142.9(3)
C1 Re1 Re1 . 6 128.5(3)
C3 Re1 Re1 . 6 88.7(2)
C4 Re1 Re1 . 6 89.5(3)
P1 Re1 Re1 . 6 48.72(5)
Hg1 Re1 Re1 . 6 54.722(11)
C5 Hg1 Re1 . 6 144.69(2)
C5 Hg1 Re1 . . 144.69(2)
Re1 Hg1 Re1 6 . 70.56(2)
C11 P1 C21 . . 111.1(5)
C11 P1 Re1 . . 115.1(3)
C21 P1 Re1 . . 115.2(3)
C11 P1 Re1 . 6 115.1(3)
C21 P1 Re1 . 6 115.2(3)
Re1 P1 Re1 . 6 82.55(9)
O1 C1 Re1 . . 175.4(9)
O2 C2 Re1 . . 178.1(8)
O3 C3 Re1 . . 177.6(8)
O4 C4 Re1 . . 177.4(9)
F1 C5 F1 6 . 108.6(19)
F1 C5 F2 6 . 106.4(12)
F1 C5 F2 . . 106.4(12)
F1 C5 Hg1 6 . 112.5(9)
F1 C5 Hg1 . . 112.5(9)
F2 C5 Hg1 . . 110.0(12)
C12 C11 C12 6 . 108.5(10)
C12 C11 P1 6 . 116.7(6)
C12 C11 P1 . . 116.7(6)
C13 C12 C11 . . 110.8(8)
C14 C13 C12 . . 113.2(9)
C13 C14 C13 . 6 111.9(11)
C22 C21 C22 . 6 112.2(10)
C22 C21 P1 . . 115.4(5)
C22 C21 P1 6 . 115.4(5)
C23 C22 C21 . . 110.7(8)
C24 C23 C22 . . 114.2(9)
C23 C24 C23 . 6 111.2(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C2 . 1.940(10) ?
Re1 C1 . 1.962(10) ?
Re1 C3 . 1.994(10) ?
Re1 C4 . 2.010(10) ?
Re1 P1 . 2.451(2) ?
Re1 Hg1 . 2.7993(6) ?
Re1 Re1 6 3.2335(9) ?
Hg1 C5 . 2.213(14) ?
Hg1 Re1 6 2.7993(6) ?
P1 C11 . 1.855(13) ?
P1 C21 . 1.857(10) ?
P1 Re1 6 2.451(2) ?
C1 O1 . 1.132(11) ?
C2 O2 . 1.124(10) ?
C3 O3 . 1.149(11) ?
C4 O4 . 1.123(11) ?
C5 F1 6 1.190(12) ?
C5 F1 . 1.190(12) ?
C5 F2 . 1.30(2) ?
C11 C12 6 1.533(11) ?
C11 C12 . 1.533(11) ?
C12 C13 . 1.509(13) ?
C13 C14 . 1.488(12) ?
C14 C13 6 1.488(12) ?
C21 C22 . 1.521(10) ?
C21 C22 6 1.521(10) ?
C22 C23 . 1.504(11) ?
C23 C24 . 1.503(13) ?
C24 C23 6 1.503(13) ?
