#------------------------------------------------------------------------------
#$Date: 2018-08-17 15:07:23 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060243.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_4060243
loop_
_publ_author_name
'Song, Li-Cheng'
'Gong, Feng-Hua'
'Meng, Tao'
'Ge, Jian-Hua'
'Cui, Li-Na'
'Hu, Qing-Mei'
_publ_section_title
;
 General Synthetic Route to Double-Butterfly Fe/S Cluster Complexes via
 Reactions of the Dianions {[(μ-CO)Fe2(CO)6]2(μ-SZS-μ)}2-with Electrophiles
;
_journal_coden_ASTM              ORGND7
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              823
_journal_page_last               831
_journal_paper_doi               10.1021/om034208f
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C24 H24 Fe4 O16 S4'
_chemical_formula_weight         920.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.962(6)
_cell_angle_beta                 81.064(6)
_cell_angle_gamma                88.230(6)
_cell_formula_units_Z            1
_cell_length_a                   8.224(3)
_cell_length_b                   9.766(3)
_cell_length_c                   11.153(4)
_cell_measurement_reflns_used    755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.51
_cell_volume                     884.4(5)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  '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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5103
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.832169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0504
_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)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                2155
_reflns_number_total             3574
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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      P-1
_cod_database_code               4060243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 0.69117(10) 0.68330(9) 0.08668(8) 0.0382(3) Uani 1 1 d . . .
Fe2 Fe 0.55764(10) 0.82963(9) 0.25966(8) 0.0414(3) Uani 1 1 d . . .
S1 S 0.77613(18) 0.68674(16) 0.26854(14) 0.0379(4) Uani 1 1 d . . .
S2 S 0.54683(19) 0.36799(17) 0.79277(15) 0.0417(4) Uani 1 1 d . . .
C1 C 0.8539(8) 0.7879(7) 0.0136(6) 0.0479(17) Uani 1 1 d . . .
O1 O 0.9562(6) 0.8543(6) -0.0327(5) 0.0739(16) Uani 1 1 d . . .
C2 C 0.7732(8) 0.5190(8) 0.0312(6) 0.0492(17) Uani 1 1 d . . .
O2 O 0.8281(7) 0.4160(6) -0.0024(6) 0.0807(18) Uani 1 1 d . . .
C3 C 0.5671(9) 0.7325(7) -0.0275(7) 0.0512(17) Uani 1 1 d . . .
O3 O 0.4890(7) 0.7656(6) -0.0989(5) 0.0782(17) Uani 1 1 d . . .
C4 C 0.6814(8) 0.9781(7) 0.2430(6) 0.0508(17) Uani 1 1 d . . .
O4 O 0.7607(7) 1.0718(5) 0.2303(5) 0.0680(15) Uani 1 1 d . . .
C5 C 0.4742(10) 0.8420(8) 0.4172(8) 0.067(2) Uani 1 1 d . . .
O5 O 0.4215(9) 0.8444(8) 0.5159(6) 0.116(3) Uani 1 1 d . . .
C6 C 0.3966(9) 0.9179(7) 0.1953(9) 0.068(2) Uani 1 1 d . . .
O6 O 0.2970(8) 0.9718(6) 0.1532(8) 0.113(3) Uani 1 1 d . . .
C7 C 0.9694(7) 0.7760(7) 0.2697(6) 0.0466(16) Uani 1 1 d . . .
H7A H 1.0621 0.7142 0.2433 0.056 Uiso 1 1 calc R . .
H7B H 0.9750 0.8532 0.2133 0.056 Uiso 1 1 calc R . .
C8 C 0.9795(8) 0.8260(7) 0.3947(6) 0.0492(17) Uani 1 1 d . . .
H8A H 1.0833 0.8707 0.3947 0.059 Uiso 1 1 calc R . .
H8B H 0.8909 0.8923 0.4193 0.059 Uiso 1 1 calc R . .
O7 O 0.9676(5) 0.7149(5) 0.4767(4) 0.0492(12) Uani 1 1 d . . .
C9 C 0.9776(9) 0.7552(8) 0.5973(6) 0.059(2) Uani 1 1 d . . .
H9A H 0.8973 0.8282 0.6218 0.071 Uiso 1 1 calc R . .
H9B H 1.0864 0.7886 0.6015 0.071 Uiso 1 1 calc R . .
C10 C 0.9442(8) 0.6335(8) 0.6799(7) 0.059(2) Uani 1 1 d . . .
H10A H 0.9983 0.5533 0.6396 0.071 Uiso 1 1 calc R . .
H10B H 0.9929 0.6474 0.7524 0.071 Uiso 1 1 calc R . .
O8 O 0.7758(6) 0.6071(5) 0.7146(4) 0.0595(14) Uani 1 1 d . . .
C11 C 0.6971(8) 0.5493(8) 0.6249(6) 0.0521(18) Uani 1 1 d . . .
H11A H 0.7601 0.4699 0.5906 0.063 Uiso 1 1 calc R . .
H11B H 0.6892 0.6156 0.5600 0.063 Uiso 1 1 calc R . .
C12 C 0.5273(8) 0.5078(7) 0.6825(6) 0.0480(17) Uani 1 1 d . . .
H12A H 0.4662 0.4775 0.6206 0.058 Uiso 1 1 calc R . .
H12B H 0.4679 0.5855 0.7232 0.058 Uiso 1 1 calc R . .
