#------------------------------------------------------------------------------
#$Date: 2018-03-15 18:33:54 +0200 (Thu, 15 Mar 2018) $
#$Revision: 206958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/82/7008201.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_7008201
loop_
_publ_author_name
'Han, Jaehong'
'Coucouvanis, Dimitri'
_publ_section_title
;
 Synthesis and structure of the organometallic MFe2(mu3-S)2 clusters (M
 = Mo or Fe).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1234
_journal_page_last               1240
_journal_paper_doi               10.1039/b419051c
_journal_year                    2005
_chemical_formula_sum            'C17 H15 Cl4 Fe2 Mo O8 P S2'
_chemical_formula_weight         791.82
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0059(5)
_cell_length_b                   16.1615(6)
_cell_length_c                   14.0452(5)
_cell_measurement_temperature    158(2)
_cell_volume                     2644.30(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21176
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    2.213
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0704
_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)+(0.0713P)²+5.6268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                3067
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419051c.txt
_cod_data_source_block           comp_3
_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 

2018-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C34 H30 Cl8 Fe4 Mo2 O16 P2 S4'
_cod_original_formula_weight         1583.64
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008201
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
Mo1 Mo 0.90364(7) 0.05310(5) 0.77159(6) 0.0291(2) Uani 1 1 d . . .
Fe1 Fe 0.88028(11) -0.12597(8) 0.72897(10) 0.0300(3) Uani 1 1 d . . .
Fe2 Fe 1.08367(11) -0.06006(8) 0.77773(9) 0.0284(3) Uani 1 1 d . . .
Cl1 Cl 0.5796(2) 0.18289(15) 0.51631(17) 0.0410(6) Uani 1 1 d . . .
Cl2 Cl 0.3823(2) 0.24708(15) 0.61092(18) 0.0413(6) Uani 1 1 d . . .
Cl3 Cl 0.3853(2) 0.19778(16) 0.82899(18) 0.0427(6) Uani 1 1 d . . .
Cl4 Cl 0.5971(2) 0.09838(16) 0.95555(18) 0.0424(6) Uani 1 1 d . . .
S1 S 0.9597(2) -0.06078(14) 0.87607(16) 0.0295(5) Uani 1 1 d . . .
S2 S 0.95029(19) -0.02374(14) 0.64584(16) 0.0295(5) Uani 1 1 d . . .
P1 P 1.2005(2) -0.07123(14) 0.67142(17) 0.0287(6) Uani 1 1 d . . .
O1 O 0.9951(5) 0.1337(4) 0.8039(5) 0.0356(16) Uani 1 1 d . . .
O2 O 0.7695(5) 0.0962(4) 0.6644(4) 0.0311(14) Uani 1 1 d . . .
O3 O 0.7779(5) 0.0651(4) 0.8459(4) 0.0324(15) Uani 1 1 d . . .
O4 O 0.8987(6) -0.2772(4) 0.8511(5) 0.0483(18) Uani 1 1 d . . .
O5 O 0.8582(6) -0.2291(4) 0.5532(5) 0.0470(18) Uani 1 1 d . . .
O6 O 0.6327(6) -0.0888(4) 0.6953(6) 0.0506(19) Uani 1 1 d . . .
O7 O 1.1790(6) -0.2181(4) 0.8668(5) 0.0437(17) Uani 1 1 d . . .
O8 O 1.2339(6) 0.0585(4) 0.9079(5) 0.0520(19) Uani 1 1 d . . .
C1 C 0.6778(7) 0.1235(5) 0.6955(7) 0.028(2) Uani 1 1 d . . .
C2 C 0.5859(7) 0.1639(5) 0.6386(6) 0.028(2) Uani 1 1 d . . .
C3 C 0.4948(8) 0.1892(5) 0.6800(7) 0.031(2) Uani 1 1 d . . .
C4 C 0.5003(7) 0.1715(5) 0.7786(6) 0.027(2) Uani 1 1 d . . .
C5 C 0.5938(8) 0.1267(5) 0.8369(7) 0.031(2) Uani 1 1 d . . .
C6 C 0.6829(7) 0.1051(5) 0.7960(7) 0.029(2) Uani 1 1 d . . .
C8 C 0.8914(8) -0.2197(6) 0.8039(7) 0.037(2) Uani 1 1 d . . .
C7 C 0.8677(8) -0.1876(6) 0.6198(7) 0.033(2) Uani 1 1 d . . .
C9 C 0.7265(9) -0.1036(6) 0.7086(7) 0.037(2) Uani 1 1 d . . .
C10 C 1.1439(8) -0.1573(6) 0.8317(7) 0.034(2) Uani 1 1 d . . .
C11 C 1.1801(9) 0.0111(7) 0.8539(8) 0.043(3) Uani 1 1 d . . .
C12 C 1.1453(8) -0.1378(5) 0.5642(6) 0.029(2) Uani 1 1 d . . .
H12A H 1.0665 -0.1198 0.5317 0.035 Uiso 1 1 calc R . .
H12B H 1.1936 -0.1299 0.5169 0.035 Uiso 1 1 calc R . .
C13 C 1.1429(9) -0.2292(5) 0.5883(7) 0.037(2) Uani 1 1 d . . .
H13A H 1.1125 -0.2606 0.5278 0.045 Uiso 1 1 calc R . .
H13B H 1.0938 -0.2380 0.6338 0.045 Uiso 1 1 calc R . .
H13C H 1.2210 -0.2482 0.6187 0.045 Uiso 1 1 calc R . .
C14 C 1.2284(8) 0.0299(5) 0.6200(6) 0.031(2) Uani 1 1 d . . .
H14A H 1.1547 0.0522 0.5808 0.038 Uiso 1 1 calc R . .
H14B H 1.2573 0.0687 0.6750 0.038 Uiso 1 1 calc R . .
C15 C 1.3141(8) 0.0280(6) 0.5553(7) 0.038(2) Uani 1 1 d . . .
H15A H 1.3236 0.0840 0.5315 0.046 Uiso 1 1 calc R . .
H15B H 1.2854 -0.0088 0.4992 0.046 Uiso 1 1 calc R . .
H15C H 1.3883 0.0076 0.5936 0.046 Uiso 1 1 calc R . .
C16 C 1.3418(8) -0.1143(6) 0.7245(7) 0.035(2) Uani 1 1 d . . .
H16A H 1.3318 -0.1688 0.7534 0.042 Uiso 1 1 calc R . .
H16B H 1.3810 -0.1237 0.6711 0.042 Uiso 1 1 calc R . .
C17 C 1.4194(8) -0.0617(7) 0.8029(7) 0.047(3) Uani 1 1 d . . .
H17A H 1.4931 -0.0899 0.8269 0.056 Uiso 1 1 calc R . .
H17B H 1.3829 -0.0532 0.8575 0.056 Uiso 1 1 calc R . .
H17C H 1.4323 -0.0080 0.7749 0.056 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
O1 Mo1 O3 107.6(3) . . ?
O1 Mo1 O2 106.2(3) . . ?
O3 Mo1 O2 78.2(2) . . ?
O1 Mo1 S2 110.7(2) . . ?
O3 Mo1 S2 141.21(18) . . ?
O2 Mo1 S2 85.12(17) . . ?
O1 Mo1 S1 111.5(2) . . ?
O3 Mo1 S1 83.74(18) . . ?
O2 Mo1 S1 141.59(18) . . ?
S2 Mo1 S1 88.34(8) . . ?
O1 Mo1 Fe2 92.8(2) . . ?
O3 Mo1 Fe2 134.68(17) . . ?
O2 Mo1 Fe2 134.96(17) . . ?
S2 Mo1 Fe2 49.85(6) . . ?
S1 Mo1 Fe2 50.97(6) . . ?
O1 Mo1 Fe1 146.2(2) . . ?
O3 Mo1 Fe1 98.69(16) . . ?
O2 Mo1 Fe1 99.54(17) . . ?
S2 Mo1 Fe1 49.79(6) . . ?
S1 Mo1 Fe1 50.05(6) . . ?
Fe2 Mo1 Fe1 53.48(4) . . ?
C7 Fe1 C8 90.6(4) . . ?
C7 Fe1 C9 95.8(4) . . ?
C8 Fe1 C9 100.6(4) . . ?
C7 Fe1 S2 86.0(3) . . ?
C8 Fe1 S2 154.5(3) . . ?
C9 Fe1 S2 104.9(3) . . ?
C7 Fe1 S1 160.7(3) . . ?
C8 Fe1 S1 84.6(3) . . ?
C9 Fe1 S1 103.4(3) . . ?
S2 Fe1 S1 90.23(9) . . ?
C7 Fe1 Fe2 109.3(3) . . ?
C8 Fe1 Fe2 104.8(3) . . ?
C9 Fe1 Fe2 143.7(3) . . ?
S2 Fe1 Fe2 53.35(7) . . ?
S1 Fe1 Fe2 54.50(7) . . ?
C7 Fe1 Mo1 134.2(3) . . ?
C8 Fe1 Mo1 134.7(3) . . ?
C9 Fe1 Mo1 83.2(3) . . ?
S2 Fe1 Mo1 50.94(6) . . ?
S1 Fe1 Mo1 51.22(6) . . ?
Fe2 Fe1 Mo1 60.54(4) . . ?
C11 Fe2 C10 99.9(4) . . ?
C11 Fe2 S2 124.2(3) . . ?
C10 Fe2 S2 135.4(3) . . ?
C11 Fe2 S1 93.7(3) . . ?
C10 Fe2 S1 89.7(3) . . ?
S2 Fe2 S1 93.59(9) . . ?
C11 Fe2 P1 91.7(3) . . ?
C10 Fe2 P1 87.6(3) . . ?
S2 Fe2 P1 84.75(9) . . ?
S1 Fe2 P1 174.29(10) . . ?
C11 Fe2 Fe1 148.3(3) . . ?
C10 Fe2 Fe1 90.5(3) . . ?
S2 Fe2 Fe1 56.30(7) . . ?
S1 Fe2 Fe1 56.21(7) . . ?
P1 Fe2 Fe1 118.72(8) . . ?
C11 Fe2 Mo1 89.0(3) . . ?
C10 Fe2 Mo1 143.1(3) . . ?
S2 Fe2 Mo1 53.70(7) . . ?
S1 Fe2 Mo1 53.75(6) . . ?
P1 Fe2 Mo1 128.16(8) . . ?
Fe1 Fe2 Mo1 65.98(4) . . ?
Fe2 S1 Fe1 69.29(8) . . ?
Fe2 S1 Mo1 75.28(8) . . ?
Fe1 S1 Mo1 78.73(8) . . ?
Fe2 S2 Fe1 70.35(8) . . ?
Fe2 S2 Mo1 76.44(8) . . ?
Fe1 S2 Mo1 79.27(8) . . ?
C16 P1 C12 103.2(4) . . ?
C16 P1 C14 105.0(4) . . ?
C12 P1 C14 105.1(4) . . ?
C16 P1 Fe2 114.9(3) . . ?
C12 P1 Fe2 115.1(3) . . ?
C14 P1 Fe2 112.5(3) . . ?
C1 O2 Mo1 115.6(5) . . ?
C6 O3 Mo1 114.6(5) . . ?
O2 C1 C2 125.0(8) . . ?
O2 C1 C6 114.0(7) . . ?
C2 C1 C6 121.0(8) . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 Cl1 120.2(7) . . ?
C3 C2 Cl1 120.3(7) . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 Cl2 120.5(7) . . ?
C2 C3 Cl2 120.0(7) . . ?
C3 C4 C5 121.1(8) . . ?
C3 C4 Cl3 119.8(7) . . ?
C5 C4 Cl3 118.9(7) . . ?
C6 C5 C4 118.4(8) . . ?
C6 C5 Cl4 119.9(7) . . ?
C4 C5 Cl4 121.7(7) . . ?
O3 C6 C5 123.3(8) . . ?
O3 C6 C1 116.2(7) . . ?
C5 C6 C1 120.5(8) . . ?
O4 C8 Fe1 179.2(9) . . ?
O5 C7 Fe1 177.1(8) . . ?
O6 C9 Fe1 178.9(9) . . ?
O7 C10 Fe2 177.9(8) . . ?
O8 C11 Fe2 173.2(9) . . ?
C13 C12 P1 114.2(6) . . ?
C15 C14 P1 115.2(6) . . ?
C17 C16 P1 115.6(7) . . ?
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
Mo1 O1 1.694(6) . ?
Mo1 O3 2.042(6) . ?
Mo1 O2 2.042(6) . ?
Mo1 S2 2.335(2) . ?
Mo1 S1 2.349(2) . ?
Mo1 Fe2 2.8166(14) . ?
Mo1 Fe1 2.9547(15) . ?
Fe1 C7 1.804(10) . ?
Fe1 C8 1.832(11) . ?
Fe1 C9 1.834(11) . ?
Fe1 S2 2.297(3) . ?
Fe1 S1 2.310(3) . ?
Fe1 Fe2 2.5995(18) . ?
Fe2 C11 1.791(12) . ?
Fe2 C10 1.817(10) . ?
Fe2 S2 2.215(3) . ?
Fe2 S1 2.262(2) . ?
Fe2 P1 2.290(3) . ?
Cl1 C2 1.728(9) . ?
Cl2 C3 1.735(9) . ?
Cl3 C4 1.749(9) . ?
Cl4 C5 1.719(9) . ?
P1 C16 1.818(9) . ?
P1 C12 1.839(9) . ?
P1 C14 1.850(9) . ?
O2 C1 1.353(10) . ?
O3 C6 1.349(10) . ?
O4 C8 1.132(11) . ?
O5 C7 1.134(10) . ?
O6 C9 1.123(11) . ?
O7 C10 1.134(10) . ?
O8 C11 1.158(12) . ?
C1 C2 1.362(12) . ?
C1 C6 1.430(12) . ?
C2 C3 1.417(12) . ?
C3 C4 1.400(12) . ?
C4 C5 1.417(12) . ?
C5 C6 1.376(12) . ?
C12 C13 1.518(11) . ?
C14 C15 1.530(12) . ?
C16 C17 1.518(13) . ?
