#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:40:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179983 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/77/7027722.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027722
loop_
_publ_author_name
'Choi, Nick'
'Conole, Gráinne'
'Kessler, Margalith'
'King, Jason D.'
'Mays, Martin J.'
'McPartlin, Mary'
'Pateman, Giles E.'
'Solan, Gregory A.'
_publ_section_title
;
 Synthesis of a sulfido-capped triiron cluster with bridging phosphido
 ligands and its reactions with alkynes, phosphites and
 phosphines †
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3941
_journal_paper_doi               10.1039/a905931h
_journal_year                    1999
_chemical_formula_sum            'C18 H10 Fe2 O6 P S'
_chemical_formula_weight         496.99
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                102.19(3)
_cell_angle_beta                 102.93(3)
_cell_angle_gamma                117.93(3)
_cell_formula_units_Z            2
_cell_length_a                   10.271(2)
_cell_length_b                   10.675(2)
_cell_length_c                   11.517(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1011.5(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       theta/2theta
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5778
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.6217
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+0.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0986
_refine_ls_wR_factor_obs         0.0845
_reflns_number_observed          3379
_reflns_number_total             5024
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905931Hsup1.cif
_cod_data_source_block           ab052
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.1780P] 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^)+(0.0367P)^2^+0.1780P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1011.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027722
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.40524(6) 0.78508(5) 0.11722(4) 0.03535(13) Uani 1 d .
Fe2 Fe 0.68499(6) 0.89308(5) 0.10160(4) 0.03746(14) Uani 1 d .
P P 0.63733(10) 0.90680(9) 0.28274(7) 0.0315(2) Uani 1 d .
S S 0.54893(10) 1.00923(9) 0.09557(7) 0.0363(2) Uani 1 d ..
C11 C 0.2719(5) 0.8260(5) 0.1680(4) 0.0545(10) Uani 1 d .
C12 C 0.2874(5) 0.6784(4) -0.0518(4) 0.0548(11) Uani 1 d .
C13 C 0.3343(5) 0.6120(4) 0.1467(3) 0.0499(10) Uani 1 d .
C21 C 0.7649(6) 0.7801(5) 0.1263(4) 0.0597(11) Uani 1 d .
C22 C 0.8703(5) 1.0632(5) 0.1345(4) 0.0580(11) Uani 1 d .
C23 C 0.6185(5) 0.8041(5) -0.0702(4) 0.0568(10) Uani 1 d .
O11 O 0.1868(4) 0.8518(4) 0.1985(4) 0.0918(11) Uani 1 d .
O12 O 0.2099(4) 0.6071(3) -0.1573(3) 0.0923(12) Uani 1 d .
O13 O 0.2816(4) 0.4997(3) 0.1639(3) 0.0761(10) Uani 1 d .
O21 O 0.8199(5) 0.7107(5) 0.1411(4) 0.1031(13) Uani 1 d .
O22 O 0.9839(4) 1.1726(4) 0.1508(4) 0.1043(14) Uani 1 d .
O23 O 0.5813(5) 0.7459(4) -0.1774(3) 0.0886(11) Uani 1 d .
C111 C 0.7146(4) 1.0972(3) 0.3941(3) 0.0322(7) Uani 1 d .
C112 C 0.6158(4) 1.1384(4) 0.4290(3) 0.0386(8) Uani 1 d .
H112 H 0.5062(4) 1.0711(4) 0.3904(3) 0.046 Uiso 1 calc R
C113 C 0.6801(4) 1.2807(4) 0.5221(3) 0.0467(9) Uani 1 d .
H113 H 0.6129(4) 1.3083(4) 0.5443(3) 0.056 Uiso 1 calc R
C114 C 0.8406(5) 1.3795(4) 0.5807(4) 0.0503(10) Uani 1 d .
H114 H 0.8828(5) 1.4734(4) 0.6438(4) 0.060 Uiso 1 calc R
C115 C 0.9411(4) 1.3397(4) 0.5460(4) 0.0528(10) Uani 1 d .
H115 H 1.0506(4) 1.4070(4) 0.5856(4) 0.063 Uiso 1 calc R
C116 C 0.8782(4) 1.1999(4) 0.4526(3) 0.0442(9) Uani 1 d .
H116 H 0.9458(4) 1.1743(4) 0.4287(3) 0.053 Uiso 1 calc R
C211 C 0.6796(4) 0.8157(4) 0.3913(3) 0.0330(7) Uani 1 d .
C212 C 0.7391(4) 0.8899(4) 0.5237(3) 0.0393(8) Uani 1 d .
H212 H 0.7663(4) 0.9899(4) 0.5574(3) 0.047 Uiso 1 calc R
C213 C 0.7581(4) 0.8162(4) 0.6054(3) 0.0460(9) Uani 1 d .
H213 H 0.7983(4) 0.8670(4) 0.6936(3) 0.055 Uiso 1 calc R
C214 C 0.7177(5) 0.6687(5) 0.5568(4) 0.0516(10) Uani 1 d .
H214 H 0.7280(5) 0.6189(5) 0.6120(4) 0.062 Uiso 1 calc R
C215 C 0.6620(4) 0.5942(4) 0.4271(4) 0.0479(9) Uani 1 d .
H215 H 0.6372(4) 0.4949(4) 0.3948(4) 0.058 Uiso 1 calc R
C216 C 0.6426(4) 0.6669(4) 0.3434(3) 0.0439(9) Uani 1 d .
H216 H 0.6049(4) 0.6160(4) 0.2556(3) 0.053 Uiso 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'
Fe Fe 0.3463 0.8444 '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
C13 Fe1 C11 94.5(2) .
C13 Fe1 C12 90.3(2) .
C11 Fe1 C12 100.3(2) .
C13 Fe1 P 92.93(13) .
C11 Fe1 P 108.87(13) .
C12 Fe1 P 150.3(2) .
C13 Fe1 S 166.87(13) .
C11 Fe1 S 96.13(14) .
C12 Fe1 S 95.39(13) .
P Fe1 S 76.35(5) .
C13 Fe1 Fe2 112.79(14) .
C11 Fe1 Fe2 147.19(13) .
C12 Fe1 Fe2 97.6(2) .
P Fe1 Fe2 54.23(4) .
S Fe1 Fe2 54.75(4) .
C21 Fe2 C22 96.2(2) .
C21 Fe2 C23 90.7(2) .
C22 Fe2 C23 100.9(2) .
C21 Fe2 P 92.11(13) .
C22 Fe2 P 108.12(14) .
C23 Fe2 P 150.37(15) .
C21 Fe2 S 166.52(14) .
C22 Fe2 S 93.91(15) .
C23 Fe2 S 96.10(14) .
P Fe2 S 76.26(4) .
C21 Fe2 Fe1 113.15(15) .
C22 Fe2 Fe1 144.88(15) .
C23 Fe2 Fe1 97.71(15) .
P Fe2 Fe1 54.36(4) .
S Fe2 Fe1 54.46(3) .
C111 P C211 102.04(14) .
C111 P Fe2 116.61(11) .
C211 P Fe2 124.52(11) .
C111 P Fe1 119.76(11) .
C211 P Fe1 121.91(11) .
Fe2 P Fe1 71.41(4) .
S S Fe1 109.85(7) 2_675
S S Fe2 109.88(6) 2_675
Fe1 S Fe2 70.79(4) .
O11 C11 Fe1 179.0(4) .
O12 C12 Fe1 177.6(4) .
O13 C13 Fe1 176.7(4) .
O21 C21 Fe2 177.8(4) .
O22 C22 Fe2 176.5(4) .
O23 C23 Fe2 176.8(4) .
C112 C111 C116 118.9(3) .
C112 C111 P 121.9(3) .
C116 C111 P 119.0(3) .
C111 C112 C113 120.2(3) .
C114 C113 C112 120.5(4) .
C113 C114 C115 119.9(3) .
C116 C115 C114 119.9(3) .
C115 C116 C111 120.6(3) .
C212 C211 C216 118.5(3) .
C212 C211 P 120.7(2) .
C216 C211 P 120.7(2) .
C213 C212 C211 120.7(3) .
C214 C213 C212 120.2(3) .
C215 C214 C213 120.3(3) .
C214 C215 C216 120.2(3) .
C215 C216 C211 120.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C13 1.781(4) .
Fe1 C11 1.794(5) .
Fe1 C12 1.809(4) .
Fe1 P 2.242(2) .
Fe1 S 2.2526(13) .
Fe1 Fe2 2.6141(11) .
Fe2 C21 1.783(4) .
Fe2 C22 1.792(5) .
Fe2 C23 1.810(4) .
Fe2 P 2.2379(11) .
Fe2 S 2.2608(11) .
P C111 1.827(3) .
P C211 1.834(3) .
S S 2.130(2) 2_675
C11 O11 1.134(5) .
C12 O12 1.139(4) .
C13 O13 1.145(4) .
C21 O21 1.139(5) .
C22 O22 1.137(5) .
C23 O23 1.140(4) .
C111 C112 1.382(5) .
C111 C116 1.391(5) .
C112 C113 1.396(5) .
C113 C114 1.364(5) .
C114 C115 1.389(5) .
C115 C116 1.381(5) .
C211 C212 1.394(4) .
C211 C216 1.394(4) .
C212 C213 1.385(4) .
C213 C214 1.369(5) .
C214 C215 1.372(5) .
C215 C216 1.394(5) .
