#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:34:21 +0100 (jue 28 de nov de 2019) $
#$Revision: 243874 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/24/7702476.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_7702476
loop_
_publ_author_name
'Anwar, M. Kamal'
'Hogarth, Graeme'
'Senturk, Ozan S.'
'Clegg, William'
'Doherty, Simon'
'Elsegood, Mark R. J.'
_publ_section_title
;
 α--\bAlkenyl isomerisation at diiron centres
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              341
_journal_paper_doi               10.1039/b007977o
_journal_year                    2001
_chemical_formula_sum            'C28 H26 Fe2 O8 P2'
_chemical_formula_weight         664.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                109.43(3)
_cell_angle_beta                 99.92(3)
_cell_angle_gamma                102.79(3)
_cell_formula_units_Z            2
_cell_length_a                   10.954(2)
_cell_length_b                   11.645(2)
_cell_length_c                   13.745(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      12
_cell_volume                     1553.7(7)
_computing_cell_refinement       'Nicolet R3'
_computing_data_collection       'Nicolet R3'
_computing_data_reduction        XDISK
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3mV'
_diffrn_measurement_method       omega-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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5692
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_obs          0.0646
_refine_ls_shift/esd_max         0.079
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1102P)²+1.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1950
_refine_ls_wR_factor_obs         0.1671
_reflns_number_observed          3919
_reflns_number_total             5382
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007977o.txt
_cod_data_source_block           str642
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+1.6876P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+1.6876P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1553.7(5)
_cod_original_sg_symbol_H-M      'P1 bar'
_cod_database_code               7702476
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
Fe2 Fe 0.24537(7) 0.11902(7) 0.16563(5) 0.0435(2) Uani 1 d .
Fe1 Fe 0.26330(7) 0.16904(7) 0.37018(5) 0.0416(2) Uani 1 d .
P1 P 0.31733(12) 0.00766(12) 0.26147(10) 0.0414(3) Uani 1 d .
P2 P 0.1557(2) 0.3113(2) 0.41815(12) 0.0574(4) Uani 1 d .
O1 O 0.4618(5) 0.2593(5) 0.5737(4) 0.086(2) Uani 1 d .
O2 O 0.0611(5) -0.0223(5) 0.4025(4) 0.0804(14) Uani 1 d .
O3 O -0.0333(4) -0.0063(5) 0.1377(4) 0.0810(14) Uani 1 d .
O4 O 0.1576(6) 0.2978(5) 0.0776(5) 0.112(2) Uani 1 d .
O5 O 0.2945(7) -0.0466(6) -0.0295(4) 0.111(2) Uani 1 d .
O6 O 0.0274(7) 0.2823(8) 0.3261(5) 0.141(3) Uani 1 d .
O7 O 0.2138(6) 0.4545(5) 0.4392(5) 0.099(2) Uani 1 d .
O8 O 0.0862(7) 0.3165(6) 0.5113(5) 0.107(2) Uani 1 d .
C1 C 0.3821(5) 0.2232(5) 0.4943(5) 0.0538(13) Uani 1 d .
C2 C 0.1397(6) 0.0531(6) 0.3906(4) 0.0531(13) Uani 1 d .
C3 C 0.0773(6) 0.0415(5) 0.1521(5) 0.0564(14) Uani 1 d .
C4 C 0.1942(7) 0.2303(6) 0.1137(5) 0.067(2) Uani 1 d .
C5 C 0.2778(7) 0.0203(6) 0.0460(5) 0.066(2) Uani 1 d .
C6 C -0.0719(9) 0.3318(12) 0.3249(12) 0.165(6) Uani 1 d .
H6A H -0.1333(9) 0.2945(12) 0.2557(12) 0.080 Uiso 1 d R
H6B H -0.1137(9) 0.3144(12) 0.3766(12) 0.080 Uiso 1 d R
H6C H -0.0394(9) 0.4224(12) 0.3453(12) 0.080 Uiso 1 d R
C7 C 0.3186(9) 0.5221(13) 0.5162(8) 0.125(4) Uani 1 d .
H7A H 0.3405(9) 0.6072(13) 0.5175(8) 0.080 Uiso 1 d R
H7B H 0.3044(9) 0.5243(13) 0.5838(8) 0.080 Uiso 1 d R
H7C H 0.3885(9) 0.4869(13) 0.5036(8) 0.080 Uiso 1 d R
C8 C 0.1308(10) 0.3017(9) 0.6075(6) 0.100(3) Uani 1 d .
H8A H 0.0678(10) 0.3093(9) 0.6482(6) 0.080 Uiso 1 d R
H8B H 0.1430(10) 0.2189(9) 0.5912(6) 0.080 Uiso 1 d R
H8C H 0.2118(10) 0.3663(9) 0.6486(6) 0.080 Uiso 1 d R
C9 C 0.3607(5) 0.2780(5) 0.3063(4) 0.0457(12) Uani 1 d .
H9 H 0.3421(5) 0.3536(5) 0.3195(4) 0.080 Uiso 1 d R
C10 C 0.4490(5) 0.2549(5) 0.2433(4) 0.0454(12) Uani 1 d .
H10 H 0.4946(5) 0.1959(5) 0.2500(4) 0.080 Uiso 1 d R
C11 C 0.2247(5) -0.1609(5) 0.2289(4) 0.0467(12) Uani 1 d .
C12 C 0.1164(7) -0.2298(6) 0.1407(5) 0.067(2) Uani 1 d .
H12A H 0.0897(7) -0.1906(6) 0.0927(5) 0.080 Uiso 1 d R
C13 C 0.0459(8) -0.3546(7) 0.1216(6) 0.084(2) Uani 1 d .
H13A H -0.0280(8) -0.4008(7) 0.0606(6) 0.080 Uiso 1 d R
C14 C 0.0833(8) -0.4122(7) 0.1887(7) 0.082(2) Uani 1 d .
H14A H 0.0331(8) -0.4971(7) 0.1761(7) 0.080 Uiso 1 d R
C15 C 0.1909(8) -0.3482(7) 0.2753(7) 0.088(2) Uani 1 d .
H15A H 0.2185(8) -0.3898(7) 0.3210(7) 0.080 Uiso 1 d R
C16 C 0.2615(7) -0.2213(6) 0.2956(6) 0.073(2) Uani 1 d .
H16A H 0.3353(7) -0.1757(6) 0.3568(6) 0.080 Uiso 1 d R
C21 C 0.4841(5) -0.0086(5) 0.2721(5) 0.0510(13) Uani 1 d .
C22 C 0.5832(6) 0.0594(7) 0.3680(6) 0.073(2) Uani 1 d .
H22A H 0.5660(6) 0.1171(7) 0.4288(6) 0.080 Uiso 1 d R
C23 C 0.7070(7) 0.0417(9) 0.3747(8) 0.094(3) Uani 1 d .
H23A H 0.7736(7) 0.0859(9) 0.4410(8) 0.080 Uiso 1 d R
C24 C 0.7344(8) -0.0372(10) 0.2886(10) 0.109(4) Uani 1 d .
H24A H 0.8204(8) -0.0451(10) 0.2931(10) 0.080 Uiso 1 d R
C25 C 0.6364(8) -0.1075(8) 0.1927(8) 0.089(3) Uani 1 d .
H25A H 0.6539(8) -0.1666(8) 0.1329(8) 0.080 Uiso 1 d R
C26 C 0.5116(6) -0.0906(7) 0.1843(6) 0.068(2) Uani 1 d .
H26A H 0.4451(6) -0.1353(7) 0.1179(6) 0.080 Uiso 1 d R
C31 C 0.5119(5) 0.3425(5) 0.1938(4) 0.0505(12) Uani 1 d .
C32 C 0.6057(6) 0.3108(7) 0.1399(5) 0.069(2) Uani 1 d .
H32A H 0.6260(6) 0.2330(7) 0.1336(5) 0.080 Uiso 1 d R
C33 C 0.6706(8) 0.3909(9) 0.0948(6) 0.086(2) Uani 1 d .
H33A H 0.7351(8) 0.3687(9) 0.0593(6) 0.080 Uiso 1 d R
C34 C 0.6440(9) 0.5038(9) 0.1042(7) 0.095(3) Uani 1 d .
H34A H 0.6864(9) 0.5575(9) 0.0724(7) 0.080 Uiso 1 d R
C35 C 0.5511(8) 0.5374(8) 0.1572(7) 0.087(2) Uani 1 d .
H35A H 0.5330(8) 0.6164(8) 0.1644(7) 0.080 Uiso 1 d R
C36 C 0.4863(7) 0.4577(6) 0.2011(6) 0.069(2) Uani 1 d .
H36A H 0.4227(7) 0.4815(6) 0.2372(6) 0.080 Uiso 1 d 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'
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_publ_flag
C3 Fe2 C5 103.8(3) ?
C3 Fe2 C4 89.4(3) ?
C5 Fe2 C4 97.7(3) ?
C3 Fe2 C9 121.4(2) ?
C5 Fe2 C9 134.5(3) ?
C4 Fe2 C9 88.1(2) ?
C3 Fe2 C10 158.8(2) ?
C5 Fe2 C10 97.0(3) ?
C4 Fe2 C10 91.6(2) ?
C9 Fe2 C10 37.5(2) ?
C3 Fe2 P1 91.9(2) ?
C5 Fe2 P1 92.1(2) ?
C4 Fe2 P1 169.5(2) ?
C9 Fe2 P1 82.27(14) ?
C10 Fe2 P1 83.45(14) ?
C3 Fe2 Fe1 82.2(2) y
C5 Fe2 Fe1 145.7(2) y
C4 Fe2 Fe1 116.3(2) y
C9 Fe2 Fe1 48.11(15) y
C10 Fe2 Fe1 78.37(14) y
P1 Fe2 Fe1 53.63(4) y
C1 Fe1 C2 99.2(3) ?
C1 Fe1 C9 97.7(2) ?
C2 Fe1 C9 163.1(2) ?
C1 Fe1 P2 98.1(2) ?
C2 Fe1 P2 89.4(2) ?
C9 Fe1 P2 88.6(2) ?
C1 Fe1 P1 104.0(2) ?
C2 Fe1 P1 89.2(2) ?
C9 Fe1 P1 86.4(2) ?
P2 Fe1 P1 157.83(6) y
C1 Fe1 Fe2 140.5(2) y
C2 Fe1 Fe2 112.4(2) y
C9 Fe1 Fe2 52.31(14) y
P2 Fe1 Fe2 105.17(6) y
P1 Fe1 Fe2 55.39(4) y
C11 P1 C21 99.3(2) ?
C11 P1 Fe1 120.5(2) ?
C21 P1 Fe1 125.9(2) ?
C11 P1 Fe2 120.5(2) ?
C21 P1 Fe2 120.1(2) ?
Fe1 P1 Fe2 70.98(5) y
O7 P2 O8 103.1(3) ?
O7 P2 O6 97.2(4) ?
O8 P2 O6 96.6(4) ?
O7 P2 Fe1 122.6(2) ?
O8 P2 Fe1 119.9(2) ?
O6 P2 Fe1 112.4(2) ?
C6 O6 P2 132.4(8) ?
C7 O7 P2 119.0(7) ?
C8 O8 P2 128.3(6) ?
O1 C1 Fe1 178.2(6) ?
O2 C2 Fe1 179.1(5) ?
O3 C3 Fe2 175.5(5) ?
O4 C4 Fe2 177.5(6) ?
O5 C5 Fe2 177.0(7) ?
C10 C9 Fe1 130.5(4) y
C10 C9 Fe2 76.6(3) y
Fe1 C9 Fe2 79.6(2) y
C9 C10 C31 125.8(5) ?
C9 C10 Fe2 65.9(3) y
C31 C10 Fe2 121.9(3) ?
C16 C11 C12 117.8(5) ?
C16 C11 P1 119.4(4) ?
C12 C11 P1 122.9(4) ?
C11 C12 C13 121.1(6) ?
C14 C13 C12 120.2(7) ?
C13 C14 C15 120.4(7) ?
C14 C15 C16 119.5(7) ?
C11 C16 C15 121.0(6) ?
C26 C21 C22 119.0(6) ?
C26 C21 P1 119.9(5) ?
C22 C21 P1 121.1(5) ?
C23 C22 C21 119.7(7) ?
C24 C23 C22 121.3(8) ?
C23 C24 C25 119.8(7) ?
C24 C25 C26 119.6(8) ?
C21 C26 C25 120.4(7) ?
C36 C31 C32 116.9(6) ?
C36 C31 C10 124.0(5) ?
C32 C31 C10 119.0(5) ?
C31 C32 C33 121.6(7) ?
C34 C33 C32 120.0(7) ?
C33 C34 C35 119.5(7) ?
C36 C35 C34 120.4(8) ?
C35 C36 C31 121.6(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe2 C3 1.809(6) y
Fe2 C5 1.810(6) y
Fe2 C4 1.817(6) y
Fe2 C9 2.121(5) y
Fe2 C10 2.261(5) y
Fe2 P1 2.295(2) y
Fe2 Fe1 2.6367(11) y
Fe1 C1 1.777(6) y
Fe1 C2 1.819(6) y
Fe1 C9 1.996(5) y
Fe1 P2 2.230(2) y
Fe1 P1 2.246(2) y
P1 C11 1.860(5) ?
P1 C21 1.864(5) ?
P2 O7 1.554(6) ?
P2 O8 1.590(5) ?
P2 O6 1.607(6) ?
O1 C1 1.155(7) ?
O2 C2 1.162(7) ?
O3 C3 1.167(7) ?
O4 C4 1.163(7) ?
O5 C5 1.144(7) ?
O6 C6 1.339(11) ?
O7 C7 1.298(11) ?
O8 C8 1.409(10) ?
C9 C10 1.417(8) y
C10 C31 1.513(8) ?
C11 C16 1.387(8) ?
C11 C12 1.399(8) ?
C12 C13 1.398(9) ?
C13 C14 1.368(11) ?
C14 C15 1.379(11) ?
C15 C16 1.415(10) ?
C21 C26 1.394(9) ?
C21 C22 1.406(8) ?
C22 C23 1.408(10) ?
C23 C24 1.362(13) ?
C24 C25 1.401(13) ?
C25 C26 1.415(9) ?
C31 C36 1.405(8) ?
C31 C32 1.410(8) ?
C32 C33 1.414(10) ?
C33 C34 1.379(12) ?
C34 C35 1.400(12) ?
C35 C36 1.399(10) ?
