#------------------------------------------------------------------------------
#$Date: 2018-08-17 15:07:23 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060242.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_4060242
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            'C18 H12 Fe4 O14 S4'
_chemical_formula_weight         803.92
_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                103.889(11)
_cell_angle_beta                 97.842(11)
_cell_angle_gamma                104.773(10)
_cell_formula_units_Z            2
_cell_length_a                   9.301(6)
_cell_length_b                   11.760(8)
_cell_length_c                   14.532(10)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.32
_cell_volume                     1458.5(17)
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7291
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.820962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADAB
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.0062(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0434
_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)+(0.1062P)²+0.7277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                3900
_reflns_number_total             5041
_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               4060242
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 0.27539(8) -0.05638(7) 0.26236(5) 0.0376(2) Uani 1 1 d . . .
Fe2 Fe 0.05943(8) 0.02919(7) 0.29274(5) 0.0356(2) Uani 1 1 d . . .
Fe3 Fe 0.50259(9) 0.27512(8) 0.12514(5) 0.0441(3) Uani 1 1 d . . .
Fe4 Fe 0.28638(10) 0.36664(8) 0.14549(6) 0.0467(3) Uani 1 1 d . . .
S1 S 0.28124(13) 0.13727(11) 0.27004(8) 0.0331(3) Uani 1 1 d . . .
S2 S 0.26781(14) 0.16778(12) 0.13173(9) 0.0369(3) Uani 1 1 d . . .
S3 S 0.22907(16) 0.01112(13) 0.41331(9) 0.0429(3) Uani 1 1 d . C .
S4 S 0.48109(17) 0.39271(13) 0.26724(9) 0.0448(4) Uani 1 1 d . C .
C1 C 0.4722(7) -0.0531(6) 0.2893(4) 0.0526(15) Uani 1 1 d . . .
O1 O 0.5942(6) -0.0547(6) 0.3082(4) 0.0849(17) Uani 1 1 d . . .
C2 C 0.1855(7) -0.2109(6) 0.2633(5) 0.0562(15) Uani 1 1 d . . .
O2 O 0.1266(7) -0.3086(5) 0.2611(5) 0.0953(18) Uani 1 1 d . . .
C3 C 0.2426(7) -0.1088(6) 0.1333(4) 0.0529(15) Uani 1 1 d . . .
O3 O 0.2213(7) -0.1435(5) 0.0507(3) 0.0826(16) Uani 1 1 d . . .
C4 C -0.0089(7) 0.1457(6) 0.3624(5) 0.0556(15) Uani 1 1 d . . .
O4 O -0.0482(7) 0.2177(6) 0.4087(5) 0.107(2) Uani 1 1 d . . .
C5 C -0.0774(7) -0.1043(6) 0.3003(5) 0.0571(15) Uani 1 1 d . . .
O5 O -0.1614(6) -0.1877(6) 0.3058(5) 0.0969(19) Uani 1 1 d . . .
C6 C -0.0404(6) 0.0136(6) 0.1733(4) 0.0480(14) Uani 1 1 d . . .
O6 O -0.1001(5) 0.0054(5) 0.0980(3) 0.0744(14) Uani 1 1 d . . .
C7 C 0.6472(10) 0.3940(8) 0.1067(5) 0.076(2) Uani 1 1 d . . .
O7 O 0.7384(10) 0.4693(7) 0.0925(5) 0.142(3) Uani 1 1 d . . .
C8 C 0.6263(8) 0.1966(7) 0.1733(5) 0.0678(19) Uani 1 1 d . . .
O8 O 0.7022(7) 0.1494(7) 0.2049(6) 0.113(2) Uani 1 1 d . . .
C9 C 0.4579(8) 0.1924(7) -0.0021(5) 0.070(2) Uani 1 1 d . . .
O9 O 0.4316(7) 0.1418(7) -0.0814(4) 0.113(3) Uani 1 1 d . . .
C10 C 0.3580(8) 0.5223(7) 0.1435(5) 0.0675(19) Uani 1 1 d . . .
O10 O 0.4032(8) 0.6211(6) 0.1420(5) 0.108(2) Uani 1 1 d . . .
C11 C 0.1286(9) 0.3813(7) 0.2035(6) 0.0713(19) Uani 1 1 d . . .
O11 O 0.0265(8) 0.3868(8) 0.2362(6) 0.117(2) Uani 1 1 d . . .
C12 C 0.1871(9) 0.3180(6) 0.0207(5) 0.071(2) Uani 1 1 d . . .
O12 O 0.1254(9) 0.2890(6) -0.0580(5) 0.121(3) Uani 1 1 d . . .
C13 C 0.3534(7) 0.1638(6) 0.4872(4) 0.0506(14) Uani 1 1 d U . .
H13A H 0.3199 0.2256 0.4642 0.061 Uiso 1 1 calc R A 1
H13B H 0.3410 0.1749 0.5537 0.061 Uiso 1 1 calc R A 1
C18 C 0.6215(8) 0.5451(6) 0.3077(4) 0.0687(19) Uani 1 1 d DU . .
H18A H 0.6516 0.5690 0.2521 0.082 Uiso 1 1 calc R B 1
H18B H 0.5773 0.6050 0.3414 0.082 Uiso 1 1 calc R B 1
C14 C 0.5193(7) 0.1858(5) 0.4864(4) 0.0594(15) Uani 0.299(9) 1 d PDU C 1
H14A H 0.5538 0.1182 0.4980 0.071 Uiso 0.299(9) 1 calc PR C 1
H14B H 0.5410 0.1980 0.4255 0.071 Uiso 0.299(9) 1 calc PR C 1
C15 C 0.619(2) 0.4055(10) 0.5360(13) 0.075(5) Uani 0.299(9) 1 d PDU C 1
H15A H 0.6340 0.4749 0.5919 0.090 Uiso 0.299(9) 1 calc PR C 1
H15B H 0.5328 0.4021 0.4886 0.090 Uiso 0.299(9) 1 calc PR C 1
C16 C 0.7592(18) 0.4242(19) 0.4929(13) 0.079(5) Uani 0.299(9) 1 d PDU C 1
H16A H 0.8347 0.4987 0.5344 0.095 Uiso 0.299(9) 1 calc PR C 1
H16B H 0.8003 0.3567 0.4950 0.095 Uiso 0.299(9) 1 calc PR C 1
O13 O 0.587(3) 0.2951(12) 0.5647(10) 0.082(7) Uani 0.299(9) 1 d PDU C 1
O14 O 0.7423(18) 0.4326(12) 0.4005(11) 0.099(5) Uani 0.299(9) 1 d PDU C 1
C17 C 0.7618(9) 0.5424(7) 0.3760(5) 0.083(2) Uani 0.299(9) 1 d PDU C 1
H17A H 0.8482 0.5557 0.3451 0.099 Uiso 0.299(9) 1 calc PR C 1
H17B H 0.7850 0.6095 0.4350 0.099 Uiso 0.299(9) 1 calc PR C 1
C14' C 0.5193(7) 0.1858(5) 0.4864(4) 0.0594(15) Uani 0.701(9) 1 d PDU C 2
H14C H 0.5557 0.1259 0.5105 0.071 Uiso 0.701(9) 1 calc PR C 2
H14D H 0.5345 0.1769 0.4207 0.071 Uiso 0.701(9) 1 calc PR C 2
C15' C 0.7409(10) 0.3606(8) 0.5252(10) 0.096(4) Uani 0.701(9) 1 d PDU C 2
H15C H 0.7427 0.3162 0.4600 0.115 Uiso 0.701(9) 1 calc PR C 2
H15D H 0.8212 0.3498 0.5692 0.115 Uiso 0.701(9) 1 calc PR C 2
C16' C 0.7772(14) 0.4922(9) 0.5313(8) 0.108(4) Uani 0.701(9) 1 d PDU C 2
H16C H 0.7551 0.5327 0.5919 0.130 Uiso 0.701(9) 1 calc PR C 2
H16D H 0.8864 0.5224 0.5376 0.130 Uiso 0.701(9) 1 calc PR C 2
O13' O 0.6018(14) 0.3063(8) 0.5461(8) 0.089(3) Uani 0.701(9) 1 d PDU C 2
O14' O 0.7146(10) 0.5326(7) 0.4639(4) 0.087(3) Uani 0.701(9) 1 d PDU C 2
C17' C 0.7618(9) 0.5424(7) 0.3760(5) 0.083(2) Uani 0.701(9) 1 d PDU C 2
H17C H 0.7952 0.4727 0.3479 0.099 Uiso 0.701(9) 1 calc PR C 2
H17D H 0.8449 0.6170 0.3880 0.099 Uiso 0.701(9) 1 calc PR C 2
