#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:15:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010224.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_7010224
loop_
_publ_author_name
'Egold, Hans'
'Schwarze, Detlef'
'Schraa, Markus'
'Flörke, Ulrich'
_publ_section_title
;
 The syntheses of novel sulfur centred spirocyclic cluster complexes
 starting from [Re2(μ-H)(μ-SH)(CO)8]
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4385
_journal_paper_doi               10.1039/b007148j
_journal_year                    2000
_chemical_formula_moiety         'C22 H2 Fe2 O22 Re4 S2, C H Cl3'
_chemical_formula_sum            'C23 H3 Cl3 Fe2 O22 Re4 S2'
_chemical_formula_weight         1658.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.214(5)
_cell_length_b                   18.351(4)
_cell_length_c                   15.578(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.716
_cell_measurement_theta_min      6.002
_cell_volume                     3875.5(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10562
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.568
_exptl_absorpt_correction_T_max  0.162
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.00123(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     664
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                6893
_reflns_number_total             8891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007148j.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 -0.02920(3) -0.36322(2) 0.24174(2) 0.01683(10) Uani 1 1 d DU . .
Re2 Re 0.13681(3) -0.466457(19) 0.34718(2) 0.01628(10) Uani 1 1 d DU . .
Re3 Re 0.48182(3) -0.35057(2) 0.12954(3) 0.02098(11) Uani 1 1 d DU . .
Re4 Re 0.48537(3) -0.40586(2) 0.31802(2) 0.02090(11) Uani 1 1 d DU . .
Fe1 Fe 0.18795(10) -0.39821(7) 0.10439(8) 0.0162(3) Uani 1 1 d U . .
Fe2 Fe 0.22386(10) -0.28014(7) 0.19326(9) 0.0172(3) Uani 1 1 d U . .
S1 S 0.13926(16) -0.37799(12) 0.22708(14) 0.0146(4) Uani 1 1 d U . .
S2 S 0.34183(17) -0.36290(12) 0.19339(15) 0.0171(4) Uani 1 1 d U . .
O1 O -0.1285(7) -0.4922(5) 0.1185(6) 0.048(2) Uani 1 1 d U . .
C1 C -0.0893(7) -0.4475(6) 0.1630(6) 0.0241(19) Uani 1 1 d U . .
O2 O -0.2132(6) -0.3552(4) 0.3071(6) 0.039(2) Uani 1 1 d U . .
C2 C -0.1443(7) -0.3583(5) 0.2837(7) 0.0228(19) Uani 1 1 d U . .
O3 O -0.1358(6) -0.2718(5) 0.0772(6) 0.043(2) Uani 1 1 d U . .
C3 C -0.0950(7) -0.3024(6) 0.1376(7) 0.028(2) Uani 1 1 d U . .
O4 O 0.0584(7) -0.2255(5) 0.3585(6) 0.049(2) Uani 1 1 d U . .
C4 C 0.0269(7) -0.2762(5) 0.3178(7) 0.0239(19) Uani 1 1 d U . .
O5 O 0.0568(8) -0.5863(5) 0.2048(6) 0.051(2) Uani 1 1 d U . .
C5 C 0.0805(8) -0.5416(5) 0.2548(7) 0.0235(19) Uani 1 1 d U . .
C6 C 0.1953(8) -0.3896(6) 0.4385(7) 0.028(2) Uani 1 1 d U . .
O6 O 0.2264(8) -0.3455(5) 0.4896(6) 0.060(3) Uani 1 1 d U . .
O7 O 0.3241(6) -0.5584(4) 0.3824(6) 0.0365(19) Uani 1 1 d U . .
C7 C 0.2574(7) -0.5215(5) 0.3693(7) 0.0244(19) Uani 1 1 d U . .
O8 O 0.0751(6) -0.5594(4) 0.4856(5) 0.0344(18) Uani 1 1 d U . .
C8 C 0.0993(7) -0.5243(5) 0.4339(6) 0.0177(17) Uani 1 1 d U . .
O9 O 0.2282(7) -0.5551(4) 0.1057(7) 0.053(3) Uani 1 1 d U . .
C9 C 0.2105(7) -0.4945(5) 0.1038(8) 0.027(2) Uani 1 1 d U . .
O10 O 0.2218(6) -0.3513(5) -0.0629(5) 0.042(2) Uani 1 1 d U . .
C10 C 0.2128(7) -0.3692(6) 0.0042(6) 0.024(2) Uani 1 1 d U . .
O11 O -0.0197(6) -0.3998(6) -0.0023(5) 0.046(2) Uani 1 1 d U . .
C11 C 0.0624(8) -0.3991(6) 0.0403(6) 0.027(2) Uani 1 1 d U . .
O12 O 0.3096(7) -0.2127(5) 0.3719(6) 0.060(3) Uani 1 1 d U . .
C12 C 0.2749(8) -0.2384(5) 0.3037(7) 0.029(2) Uani 1 1 d U . .
O13 O 0.0464(6) -0.1923(4) 0.1204(7) 0.049(2) Uani 1 1 d U . .
C13 C 0.1117(7) -0.2293(5) 0.1487(8) 0.030(2) Uani 1 1 d U . .
O14 O 0.3082(8) -0.1846(5) 0.0860(8) 0.068(3) Uani 1 1 d U . .
C14 C 0.2773(9) -0.2216(5) 0.1277(8) 0.033(2) Uani 1 1 d U . .
O15 O 0.6801(6) -0.3619(5) 0.0893(7) 0.049(2) Uani 1 1 d U . .
C15 C 0.6061(8) -0.3588(7) 0.1027(7) 0.032(2) Uani 1 1 d U . .
O16 O 0.4159(6) -0.5023(5) 0.0413(6) 0.041(2) Uani 1 1 d U . .
C16 C 0.4411(8) -0.4487(6) 0.0743(7) 0.027(2) Uani 1 1 d U . .
O17 O 0.4006(7) -0.2697(6) -0.0505(7) 0.060(3) Uani 1 1 d U . .
C17 C 0.4274(9) -0.3002(7) 0.0163(8) 0.038(2) Uani 1 1 d U . .
O18 O 0.5439(9) -0.1983(5) 0.2134(8) 0.076(4) Uani 1 1 d U . .
C18 C 0.5240(10) -0.2533(6) 0.1856(9) 0.042(3) Uani 1 1 d U . .
O19 O 0.4195(6) -0.4288(5) 0.4853(5) 0.046(2) Uani 1 1 d U . .
C19 C 0.4402(7) -0.4216(6) 0.4217(7) 0.027(2) Uani 1 1 d U . .
O20 O 0.4387(8) -0.5657(5) 0.2483(6) 0.052(2) Uani 1 1 d U . .
C20 C 0.4536(8) -0.5099(6) 0.2741(7) 0.028(2) Uani 1 1 d U . .
O21 O 0.5368(9) -0.2507(5) 0.3994(7) 0.070(3) Uani 1 1 d U . .
C21 C 0.5166(8) -0.3044(7) 0.3645(8) 0.034(2) Uani 1 1 d U . .
O22 O 0.6920(6) -0.4536(6) 0.4263(6) 0.055(3) Uani 1 1 d U . .
C22 C 0.6169(8) -0.4359(7) 0.3882(7) 0.035(2) Uani 1 1 d U . .
H1 H 0.030(8) -0.411(6) 0.346(9) 0.080 Uiso 1 1 d D . .
H2 H 0.541(11) -0.388(7) 0.235(4) 0.080 Uiso 1 1 d D . .
C100 C 0.7538(8) 0.4052(5) 0.2504(7) 0.046(3) Uani 1 1 d DU . .
H100 H 0.7888 0.3849 0.2089 0.055 Uiso 1 1 calc R . .
Cl1 Cl 0.8425(3) 0.4476(2) 0.3361(3) 0.0547(9) Uani 1 1 d DU . .
Cl2 Cl 0.6666(3) 0.4642(3) 0.1873(3) 0.0817(14) Uani 1 1 d DU . .
Cl3 Cl 0.7046(6) 0.3330(3) 0.2891(4) 0.152(3) Uani 1 1 d DU . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C2 Re1 C3 90.7(4) . . ?
C2 Re1 C1 89.7(4) . . ?
C3 Re1 C1 85.6(4) . . ?
C2 Re1 C4 89.4(4) . . ?
C3 Re1 C4 92.4(4) . . ?
C1 Re1 C4 177.8(4) . . ?
C2 Re1 S1 165.8(3) . . ?
C3 Re1 S1 102.7(3) . . ?
C1 Re1 S1 96.0(3) . . ?
C4 Re1 S1 85.3(3) . . ?
C2 Re1 Re2 115.9(3) . . ?
C3 Re1 Re2 152.7(3) . . ?
C1 Re1 Re2 88.2(3) . . ?
C4 Re1 Re2 94.0(3) . . ?
S1 Re1 Re2 51.61(5) . . ?
C8 Re2 C7 90.2(4) . . ?
C8 Re2 C5 89.4(4) . . ?
C7 Re2 C5 84.8(4) . . ?
C8 Re2 C6 91.9(4) . . ?
C7 Re2 C6 94.9(4) . . ?
C5 Re2 C6 178.6(4) . . ?
C8 Re2 S1 164.3(3) . . ?
C7 Re2 S1 105.3(3) . . ?
C5 Re2 S1 90.1(3) . . ?
C6 Re2 S1 88.7(3) . . ?
C8 Re2 Re1 112.7(3) . . ?
C7 Re2 Re1 155.9(3) . . ?
C5 Re2 Re1 87.9(3) . . ?
C6 Re2 Re1 91.9(3) . . ?
S1 Re2 Re1 51.67(5) . . ?
C17 Re3 C15 88.9(5) . . ?
C17 Re3 C18 87.5(5) . . ?
C15 Re3 C18 89.5(5) . . ?
C17 Re3 C16 93.0(5) . . ?
C15 Re3 C16 90.1(4) . . ?
C18 Re3 C16 179.3(5) . . ?
C17 Re3 S2 105.0(4) . . ?
C15 Re3 S2 165.6(3) . . ?
C18 Re3 S2 94.4(3) . . ?
C16 Re3 S2 85.8(3) . . ?
C17 Re3 Re4 155.5(3) . . ?
C15 Re3 Re4 115.0(3) . . ?
C18 Re3 Re4 87.8(3) . . ?
C16 Re3 Re4 91.9(3) . . ?
S2 Re3 Re4 51.49(5) . . ?
C19 Re4 C22 89.6(4) . . ?
C19 Re4 C21 86.0(5) . . ?
C22 Re4 C21 89.4(5) . . ?
C19 Re4 C20 92.6(4) . . ?
C22 Re4 C20 90.1(5) . . ?
C21 Re4 C20 178.5(4) . . ?
C19 Re4 S2 107.4(3) . . ?
C22 Re4 S2 163.0(3) . . ?
C21 Re4 S2 91.6(4) . . ?
C20 Re4 S2 89.3(3) . . ?
C19 Re4 Re3 158.2(3) . . ?
C22 Re4 Re3 111.5(3) . . ?
C21 Re4 Re3 88.7(3) . . ?
C20 Re4 Re3 92.9(3) . . ?
S2 Re4 Re3 51.59(6) . . ?
C11 Fe1 C10 86.6(5) . . ?
C11 Fe1 C9 98.0(5) . . ?
C10 Fe1 C9 102.0(5) . . ?
C11 Fe1 S1 88.0(3) . . ?
C10 Fe1 S1 152.5(3) . . ?
C9 Fe1 S1 105.5(4) . . ?
C11 Fe1 S2 163.7(4) . . ?
C10 Fe1 S2 92.3(3) . . ?
C9 Fe1 S2 98.1(3) . . ?
S1 Fe1 S2 85.48(9) . . ?
C11 Fe1 Fe2 108.6(4) . . ?
C10 Fe1 Fe2 99.3(3) . . ?
C9 Fe1 Fe2 146.6(3) . . ?
S1 Fe1 Fe2 57.25(7) . . ?
S2 Fe1 Fe2 55.44(7) . . ?
C13 Fe2 C14 87.0(5) . . ?
C13 Fe2 C12 101.6(5) . . ?
C14 Fe2 C12 99.7(5) . . ?
C13 Fe2 S2 157.0(4) . . ?
C14 Fe2 S2 87.8(3) . . ?
C12 Fe2 S2 101.3(3) . . ?
C13 Fe2 S1 91.7(3) . . ?
C14 Fe2 S1 158.7(4) . . ?
C12 Fe2 S1 101.5(3) . . ?
S2 Fe2 S1 85.09(9) . . ?
C13 Fe2 Fe1 102.9(4) . . ?
C14 Fe2 Fe1 104.5(4) . . ?
C12 Fe2 Fe1 146.2(3) . . ?
S2 Fe2 Fe1 56.97(7) . . ?
S1 Fe2 Fe1 55.08(7) . . ?
Fe1 S1 Fe2 67.68(8) . . ?
Fe1 S1 Re2 127.52(10) . . ?
Fe2 S1 Re2 143.71(10) . . ?
Fe1 S1 Re1 130.25(10) . . ?
Fe2 S1 Re1 121.20(10) . . ?
Re2 S1 Re1 76.73(7) . . ?
Fe2 S2 Fe1 67.59(8) . . ?
Fe2 S2 Re4 130.41(11) . . ?
Fe1 S2 Re4 142.14(11) . . ?
Fe2 S2 Re3 128.34(10) . . ?
Fe1 S2 Re3 120.93(10) . . ?
Re4 S2 Re3 76.92(7) . . ?
O1 C1 Re1 175.4(10) . . ?
O2 C2 Re1 178.9(9) . . ?
O3 C3 Re1 175.6(10) . . ?
O4 C4 Re1 177.8(9) . . ?
O5 C5 Re2 174.0(10) . . ?
O6 C6 Re2 178.5(11) . . ?
O7 C7 Re2 174.8(9) . . ?
O8 C8 Re2 179.0(8) . . ?
O9 C9 Fe1 177.4(10) . . ?
O10 C10 Fe1 175.1(9) . . ?
O11 C11 Fe1 179.5(10) . . ?
O12 C12 Fe2 177.7(11) . . ?
O13 C13 Fe2 173.8(9) . . ?
O14 C14 Fe2 178.2(12) . . ?
O15 C15 Re3 177.6(11) . . ?
O16 C16 Re3 177.6(11) . . ?
O17 C17 Re3 176.1(11) . . ?
O18 C18 Re3 176.8(14) . . ?
O19 C19 Re4 175.5(9) . . ?
O20 C20 Re4 177.2(10) . . ?
O21 C21 Re4 172.6(11) . . ?
O22 C22 Re4 178.3(11) . . ?
Cl3 C100 Cl2 113.2(7) . . ?
Cl3 C100 Cl1 111.3(6) . . ?
Cl2 C100 Cl1 113.1(6) . . ?
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 C2 1.938(10) . ?
Re1 C3 1.959(10) . ?
Re1 C1 1.999(10) . ?
Re1 C4 2.006(10) . ?
Re1 S1 2.487(2) . ?
Re1 Re2 3.0863(9) . ?
Re2 C8 1.916(10) . ?
Re2 C7 1.929(10) . ?
Re2 C5 1.980(10) . ?
Re2 C6 1.998(10) . ?
Re2 S1 2.485(2) . ?
Re3 C17 1.935(12) . ?
Re3 C15 1.940(10) . ?
Re3 C18 1.998(12) . ?
Re3 C16 2.005(11) . ?
Re3 S2 2.488(2) . ?
Re3 Re4 3.0925(8) . ?
Re4 C19 1.930(11) . ?
Re4 C22 1.940(11) . ?
Re4 C21 1.999(12) . ?
Re4 C20 2.033(11) . ?
Re4 S2 2.484(2) . ?
Fe1 C11 1.764(10) . ?
Fe1 C10 1.782(10) . ?
Fe1 C9 1.797(10) . ?
Fe1 S1 2.251(3) . ?
Fe1 S2 2.303(3) . ?
Fe1 Fe2 2.5392(19) . ?
Fe2 C13 1.797(10) . ?
Fe2 C14 1.800(10) . ?
Fe2 C12 1.822(10) . ?
Fe2 S2 2.262(3) . ?
Fe2 S1 2.308(3) . ?
O1 C1 1.110(12) . ?
O2 C2 1.144(12) . ?
O3 C3 1.101(12) . ?
O4 C4 1.139(12) . ?
O5 C5 1.112(12) . ?
C6 O6 1.129(13) . ?
O7 C7 1.134(12) . ?
O8 C8 1.160(12) . ?
O9 C9 1.137(12) . ?
O10 C10 1.139(12) . ?
O11 C11 1.156(12) . ?
O12 C12 1.131(13) . ?
O13 C13 1.128(12) . ?
O14 C14 1.117(13) . ?
O15 C15 1.133(13) . ?
O16 C16 1.117(12) . ?
O17 C17 1.141(14) . ?
O18 C18 1.102(14) . ?
O19 C19 1.124(13) . ?
O20 C20 1.097(13) . ?
O21 C21 1.121(14) . ?
O22 C22 1.104(13) . ?
C100 Cl3 1.691(10) . ?
C100 Cl2 1.716(10) . ?
C100 Cl1 1.723(9) . ?
