#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300071.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_4300071
loop_
_publ_author_name
'Udo Brand'
'John R. Shapley'
_publ_section_title
;
Carbidohexarhenate Cluster Cores Bicapped by Mercury with Acetate or
Thiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              32
_journal_page_last               36
_journal_paper_doi               10.1021/ic990722v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C34.5 H30 Cl O10 P Re2'
_chemical_formula_weight         1043.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.9361(7)
_cell_length_b                   7.1538(2)
_cell_length_c                   29.6569(7)
_cell_measurement_temperature    198(2)
_cell_volume                     7191.8(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14686
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    6.900
_exptl_absorpt_correction_T_max  0.6374
_exptl_absorpt_correction_T_min  0.2687
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.984
_refine_ls_goodness_of_fit_obs   0.974
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      0.974
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_obs          0.0238
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²+75.3321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0622
_refine_ls_wR_factor_obs         0.0523
_reflns_number_observed          4258
_reflns_number_total             4703
_reflns_observed_criterion       >2sigma(I)
_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.

'_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^)+(0.0147P)^2^+75.3321P] 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^)+(0.0147P)^2^+75.3321P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C34.50 H30 Cl O10 P Re2'
_cod_database_code               4300071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.101861(6) 0.77822(3) 0.382839(8) 0.02715(8) Uani 1 d . .
Re2 Re 0.191006(6) 0.88324(3) 0.365693(8) 0.02774(8) Uani 1 d . .
O1 O 0.14583(10) 0.9908(5) 0.39476(13) 0.0290(9) Uani 1 d . .
C1 C 0.1347(2) 1.1822(8) 0.3900(2) 0.041(2) Uani 1 d . .
H1A H 0.1209(2) 1.2157(8) 0.4139(2) 0.062 Uiso 1 calc R .
H1B H 0.1172(2) 1.2031(8) 0.3592(2) 0.062 Uiso 1 calc R .
H1C H 0.1584(2) 1.2599(8) 0.3935(2) 0.062 Uiso 1 calc R .
O2 O 0.14457(11) 0.6856(6) 0.34806(13) 0.0313(9) Uani 1 d . .
C2 C 0.1354(2) 0.5838(10) 0.3057(2) 0.045(2) Uani 1 d . .
H2A H 0.1514(2) 0.4701(10) 0.3091(2) 0.068 Uiso 1 calc R .
H2B H 0.1410(2) 0.6613(10) 0.2808(2) 0.068 Uiso 1 calc R .
H2C H 0.1074(2) 0.5499(10) 0.2979(2) 0.068 Uiso 1 calc R .
C3 C 0.1804(2) 0.6348(7) 0.4494(2) 0.0258(13) Uani 1 d . .
C4 C 0.2001(2) 0.5037(9) 0.4868(2) 0.039(2) Uani 1 d . .
H4A H 0.2084(2) 0.3913(9) 0.4729(2) 0.058 Uiso 1 calc R .
H4B H 0.1815(2) 0.4687(9) 0.5055(2) 0.058 Uiso 1 calc R .
H4C H 0.2232(2) 0.5647(9) 0.5067(2) 0.058 Uiso 1 calc R .
O3 O 0.14282(11) 0.6454(5) 0.44050(13) 0.0294(9) Uani 1 d . .
O4 O 0.20283(11) 0.7214(6) 0.42857(13) 0.0321(10) Uani 1 d . .
C11 C 0.0700(2) 0.8787(9) 0.4200(2) 0.0328(15) Uani 1 d . .
O11 O 0.04985(12) 0.9443(7) 0.4425(2) 0.0491(12) Uani 1 d . .
C12 C 0.0684(2) 0.8929(8) 0.3306(2) 0.0314(14) Uani 1 d . .
O12 O 0.04757(13) 0.9609(7) 0.2979(2) 0.0505(12) Uani 1 d . .
C13 C 0.0675(2) 0.5687(9) 0.3724(2) 0.0348(15) Uani 1 d . .
O13 O 0.04483(13) 0.4451(7) 0.3662(2) 0.0539(13) Uani 1 d . .
C21 C 0.2289(2) 1.0671(9) 0.3920(2) 0.038(2) Uani 1 d . .
O21 O 0.25149(14) 1.1821(7) 0.4088(2) 0.0571(13) Uani 1 d . .
C22 C 0.1793(2) 1.0233(9) 0.3105(2) 0.038(2) Uani 1 d . .
O22 O 0.1732(2) 1.1077(8) 0.2757(2) 0.0654(15) Uani 1 d . .
C23 C 0.2287(2) 0.7549(9) 0.3408(2) 0.0328(15) Uani 1 d . .
O23 O 0.25135(12) 0.6759(7) 0.32412(15) 0.0490(12) Uani 1 d . .
P1 P -0.11410(4) 0.3425(2) 0.39579(5) 0.0261(3) Uani 1 d . .
C1P C -0.0861(2) 0.1924(8) 0.3664(2) 0.0278(13) Uani 1 d . .
C2P C -0.1059(2) 0.0507(9) 0.3383(2) 0.039(2) Uani 1 d . .
H2P H -0.1333(2) 0.0311(9) 0.3355(2) 0.046 Uiso 1 calc R .
C3P C -0.0853(2) -0.0619(9) 0.3144(2) 0.045(2) Uani 1 d . .
H3P H -0.0988(2) -0.1573(9) 0.2945(2) 0.054 Uiso 1 calc R .
C4P C -0.0452(2) -0.0361(10) 0.3195(2) 0.046(2) Uani 1 d . .
H4P H -0.0314(2) -0.1128(10) 0.3026(2) 0.055 Uiso 1 calc R .
C5P C -0.0250(2) 0.0996(9) 0.3489(2) 0.043(2) Uani 1 d . .
H5P H 0.0026(2) 0.1138(9) 0.3530(2) 0.052 Uiso 1 calc R .
C6P C -0.0454(2) 0.2147(9) 0.3724(2) 0.037(2) Uani 1 d . .
H6P H -0.0318(2) 0.3091(9) 0.3925(2) 0.045 Uiso 1 calc R .
C7P C -0.0815(2) 0.4956(8) 0.4356(2) 0.0295(14) Uani 1 d . .
C8P C -0.0596(2) 0.6249(8) 0.4166(2) 0.0348(15) Uani 1 d . .
H8P H -0.0627(2) 0.6312(8) 0.3839(2) 0.042 Uiso 1 calc R .
C9P C -0.0335(2) 0.7429(9) 0.4457(2) 0.041(2) Uani 1 d . .
H9P H -0.0187(2) 0.8312(9) 0.4331(2) 0.050 Uiso 1 calc R .
C10P C -0.0290(2) 0.7327(9) 0.4931(2) 0.041(2) Uani 1 d . .
H10P H -0.0105(2) 0.8116(9) 0.5131(2) 0.050 Uiso 1 calc R .
C11P C -0.0513(2) 0.6081(9) 0.5118(2) 0.042(2) Uani 1 d . .
H11P H -0.0486(2) 0.6054(9) 0.5444(2) 0.051 Uiso 1 calc R .
C12P C -0.0775(2) 0.4872(8) 0.4834(2) 0.0331(14) Uani 1 d . .
H12P H -0.0925(2) 0.4004(8) 0.4963(2) 0.040 Uiso 1 calc R .
C13P C -0.1407(2) 0.1963(8) 0.4269(2) 0.0253(13) Uani 1 d . .
C14P C -0.1205(2) 0.0588(8) 0.4573(2) 0.0324(14) Uani 1 d . .
H14P H -0.0930(2) 0.0395(8) 0.4606(2) 0.039 Uiso 1 calc R .
C15P C -0.1407(2) -0.0474(8) 0.4824(2) 0.0366(15) Uani 1 d . .
H15P H -0.1270(2) -0.1389(8) 0.5035(2) 0.044 Uiso 1 calc R .
C16P C -0.1810(2) -0.0225(9) 0.4774(2) 0.0363(15) Uani 1 d . .
H16P H -0.1946(2) -0.0958(9) 0.4952(2) 0.044 Uiso 1 calc R .
C17P C -0.2011(2) 0.1075(9) 0.4468(2) 0.039(2) Uani 1 d . .
H17P H -0.2287(2) 0.1213(9) 0.4427(2) 0.047 Uiso 1 calc R .
C18P C -0.1811(2) 0.2198(8) 0.4215(2) 0.0329(15) Uani 1 d . .
H18P H -0.1950(2) 0.3117(8) 0.4007(2) 0.040 Uiso 1 calc R .
C19P C -0.1485(2) 0.4851(8) 0.3552(2) 0.0281(13) Uani 1 d . .
C20P C -0.1637(2) 0.4316(10) 0.3096(2) 0.038(2) Uani 1 d . .
H20P H -0.1542(2) 0.3219(10) 0.2979(2) 0.046 Uiso 1 calc R .
C21P C -0.1929(2) 0.5374(11) 0.2809(2) 0.046(2) Uani 1 d . .
H21P H -0.2036(2) 0.4984(11) 0.2497(2) 0.055 Uiso 1 calc R .
C22P C -0.2068(2) 0.6982(11) 0.2969(2) 0.046(2) Uani 1 d . .
H22P H -0.2265(2) 0.7708(11) 0.2768(2) 0.055 Uiso 1 calc R .
C23P C -0.1917(2) 0.7535(10) 0.3425(3) 0.046(2) Uani 1 d . .
H23P H -0.2010(2) 0.8648(10) 0.3537(3) 0.055 Uiso 1 calc R .
C24P C -0.1630(2) 0.6463(9) 0.3718(2) 0.037(2) Uani 1 d . .
H24P H -0.1532(2) 0.6827(9) 0.4033(2) 0.045 Uiso 1 calc R .
C C 0.0000 1.3593(17) 0.2500 0.096(5) Uani 1 d S .
H0A H 0.0125 1.2778(17) 0.2765 0.115 Uiso 0.50 calc PR .
H0B H -0.0125 1.2778(17) 0.2235 0.115 Uiso 0.50 calc PR .
Cl Cl 0.03616(12) 1.4943(5) 0.23464(12) 0.168(2) Uani 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'
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'
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Re1 C12 88.8(2) . . ?
C11 Re1 C13 87.6(3) . . ?
C12 Re1 C13 88.2(3) . . ?
C11 Re1 O2 171.5(2) . . ?
C12 Re1 O2 96.1(2) . . ?
C13 Re1 O2 99.5(2) . . ?
C11 Re1 O1 97.7(2) . . ?
C12 Re1 O1 96.0(2) . . ?
C13 Re1 O1 173.3(2) . . ?
O2 Re1 O1 74.87(14) . . ?
C11 Re1 O3 94.3(2) . . ?
C12 Re1 O3 176.7(2) . . ?
C13 Re1 O3 93.0(2) . . ?
O2 Re1 O3 80.69(14) . . ?
O1 Re1 O3 82.53(14) . . ?
C11 Re1 Re2 134.6(2) . . ?
C12 Re1 Re2 101.0(2) . . ?
C13 Re1 Re2 136.4(2) . . ?
O2 Re1 Re2 37.55(10) . . ?
O1 Re1 Re2 37.59(10) . . ?
O3 Re1 Re2 75.99(10) . . ?
C22 Re2 C23 86.8(3) . . ?
C22 Re2 C21 88.4(3) . . ?
C23 Re2 C21 90.8(3) . . ?
C22 Re2 O1 97.7(2) . . ?
C23 Re2 O1 172.3(2) . . ?
C21 Re2 O1 95.5(2) . . ?
C22 Re2 O2 98.5(2) . . ?
C23 Re2 O2 98.2(2) . . ?
C21 Re2 O2 168.9(2) . . ?
O1 Re2 O2 75.01(14) . . ?
C22 Re2 O4 178.5(2) . . ?
C23 Re2 O4 94.1(2) . . ?
C21 Re2 O4 92.8(2) . . ?
O1 Re2 O4 81.27(14) . . ?
O2 Re2 O4 80.19(14) . . ?
C22 Re2 Re1 103.7(2) . . ?
C23 Re2 Re1 135.0(2) . . ?
C21 Re2 Re1 132.4(2) . . ?
O1 Re2 Re1 37.83(10) . . ?
O2 Re2 Re1 37.45(10) . . ?
O4 Re2 Re1 74.86(10) . . ?
C1 O1 Re2 121.5(4) . . ?
C1 O1 Re1 120.2(3) . . ?
Re2 O1 Re1 104.6(2) . . ?
C2 O2 Re1 123.8(3) . . ?
C2 O2 Re2 123.8(3) . . ?
Re1 O2 Re2 105.0(2) . . ?
O4 C3 O3 126.5(5) . . ?
O4 C3 C4 116.3(5) . . ?
O3 C3 C4 117.2(5) . . ?
C3 O3 Re1 129.7(4) . . ?
C3 O4 Re2 132.3(3) . . ?
O11 C11 Re1 178.5(5) . . ?
O12 C12 Re1 178.9(6) . . ?
O13 C13 Re1 176.7(5) . . ?
O21 C21 Re2 178.1(6) . . ?
O22 C22 Re2 177.4(6) . . ?
O23 C23 Re2 178.1(5) . . ?
C7P P1 C13P 109.9(3) . . ?
C7P P1 C19P 108.0(3) . . ?
C13P P1 C19P 109.3(3) . . ?
C7P P1 C1P 110.3(3) . . ?
C13P P1 C1P 108.0(3) . . ?
C19P P1 C1P 111.4(3) . . ?
C2P C1P C6P 120.2(6) . . ?
C2P C1P P1 118.2(4) . . ?
C6P C1P P1 121.5(5) . . ?
C3P C2P C1P 119.1(6) . . ?
C4P C3P C2P 120.3(6) . . ?
C3P C4P C5P 120.7(6) . . ?
C6P C5P C4P 119.4(6) . . ?
C5P C6P C1P 120.1(6) . . ?
C8P C7P C12P 120.6(5) . . ?
C8P C7P P1 117.1(4) . . ?
C12P C7P P1 122.2(4) . . ?
C7P C8P C9P 119.5(6) . . ?
C10P C9P C8P 120.1(6) . . ?
C11P C10P C9P 120.3(6) . . ?
C10P C11P C12P 120.8(6) . . ?
C11P C12P C7P 118.7(6) . . ?
C14P C13P C18P 119.8(5) . . ?
C14P C13P P1 119.7(4) . . ?
C18P C13P P1 120.4(4) . . ?
C15P C14P C13P 119.5(5) . . ?
C14P C15P C16P 120.7(6) . . ?
C17P C16P C15P 120.1(6) . . ?
C16P C17P C18P 120.4(6) . . ?
C17P C18P C13P 119.5(6) . . ?
C24P C19P C20P 119.2(5) . . ?
C24P C19P P1 118.2(4) . . ?
C20P C19P P1 122.3(5) . . ?
C21P C20P C19P 120.2(6) . . ?
C22P C21P C20P 120.8(6) . . ?
C21P C22P C23P 119.6(6) . . ?
C22P C23P C24P 120.0(7) . . ?
C19P C24P C23P 120.2(6) . . ?
Cl C Cl 112.4(7) . 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 C11 1.888(6) . ?
Re1 C12 1.889(6) . ?
Re1 C13 1.898(7) . ?
Re1 O2 2.115(4) . ?
Re1 O1 2.129(4) . ?
Re1 O3 2.166(4) . ?
Re1 Re2 3.3599(3) . ?
Re2 C22 1.878(7) . ?
Re2 C23 1.894(6) . ?
Re2 C21 1.896(7) . ?
Re2 O1 2.118(4) . ?
Re2 O2 2.120(4) . ?
Re2 O4 2.148(4) . ?
O1 C1 1.421(7) . ?
O2 C2 1.421(7) . ?
C3 O4 1.269(7) . ?
C3 O3 1.278(7) . ?
C3 C4 1.489(8) . ?
C11 O11 1.178(7) . ?
C12 O12 1.167(7) . ?
C13 O13 1.172(7) . ?
C21 O21 1.165(7) . ?
C22 O22 1.170(7) . ?
C23 O23 1.175(7) . ?
P1 C7P 1.801(6) . ?
P1 C13P 1.795(6) . ?
P1 C19P 1.799(5) . ?
P1 C1P 1.810(6) . ?
C1P C2P 1.387(8) . ?
C1P C6P 1.398(8) . ?
C2P C3P 1.384(9) . ?
C3P C4P 1.387(9) . ?
C4P C5P 1.378(9) . ?
C5P C6P 1.382(9) . ?
C7P C8P 1.402(8) . ?
C7P C12P 1.390(8) . ?
C8P C9P 1.382(8) . ?
C9P C10P 1.378(9) . ?
C10P C11P 1.384(9) . ?
C11P C12P 1.387(8) . ?
C13P C14P 1.405(8) . ?
C13P C18P 1.393(8) . ?
C14P C15P 1.372(8) . ?
C15P C16P 1.392(8) . ?
C16P C17P 1.369(8) . ?
C17P C18P 1.395(8) . ?
C19P C24P 1.397(8) . ?
C19P C20P 1.381(8) . ?
C20P C21P 1.385(9) . ?
C21P C22P 1.376(10) . ?
C22P C23P 1.384(9) . ?
C23P C24P 1.389(9) . ?
C Cl 1.736(7) . ?
C Cl 1.736(7) 2 ?
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
O3 O4 C3 C4 178.0(9) . . . . ?
Re2 Re1 O1 C1 140.9(5) . . . . ?
Re2 Re1 O2 C2 -150.7(5) . . . . ?
