#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179771 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006775.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_7006775
loop_
_publ_author_name
'Britovsek, George J. P.'
'England, Jason'
'White, Andrew J. P.'
_publ_section_title
;
 Iron(II), manganese(II) and cobalt(II) complexes containing
 tetradentate biphenyl-bridged ligands and their application in alkane
 oxidation catalysis.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1399
_journal_page_last               1408
_journal_paper_doi               10.1039/b513886h
_journal_year                    2006
_chemical_formula_sum            'C28 H22 F6 Fe N4 O6 S2'
_chemical_formula_weight         744.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.470(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7167(13)
_cell_length_b                   11.4815(8)
_cell_length_c                   16.6129(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.15
_cell_volume                     3174.0(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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       'ω 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2887
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        8.29
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.6520
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Orange/red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+1.3697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1121
_refine_ls_wR_factor_obs         0.0993
_reflns_number_observed          2119
_reflns_number_total             2787
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b513886h.txt
_cod_data_source_block           Compound_Fe(1)OTf2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+1.3697P] 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^)+(0.0537P)^2^+1.3697P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.0000 0.26725(5) 0.2500 0.0357(2) Uani 1 d S .
N1 N 0.09590(14) 0.2475(2) 0.16917(15) 0.0412(6) Uani 1 d . .
C2 C 0.1041(2) 0.1623(3) 0.1170(2) 0.0550(8) Uani 1 d . .
H2A H 0.0604(2) 0.1138(3) 0.1031(2) 0.066 Uiso 1 calc R .
C3 C 0.1753(3) 0.1423(4) 0.0821(3) 0.0698(11) Uani 1 d . .
H3A H 0.1787(3) 0.0825(4) 0.0447(3) 0.084 Uiso 1 calc R .
C4 C 0.2399(2) 0.2116(4) 0.1036(3) 0.0679(11) Uani 1 d . .
H4A H 0.2885(2) 0.1984(4) 0.0822(3) 0.081 Uiso 1 calc R .
C5 C 0.2325(2) 0.3014(3) 0.1573(3) 0.0560(9) Uani 1 d . .
H5A H 0.2756(2) 0.3505(3) 0.1720(3) 0.067 Uiso 1 calc R .
C6 C 0.1600(2) 0.3171(3) 0.1890(2) 0.0410(6) Uani 1 d . .
C7 C 0.1465(2) 0.4117(3) 0.2451(2) 0.0420(7) Uani 1 d . .
H7A H 0.1849(2) 0.4697(3) 0.2558(2) 0.050 Uiso 1 calc R .
N7 N 0.08199(14) 0.4134(2) 0.2789(2) 0.0376(5) Uani 1 d . .
C8 C 0.0625(2) 0.5089(3) 0.3290(2) 0.0377(6) Uani 1 d . .
C9 C 0.0125(2) 0.5973(3) 0.2946(2) 0.0410(6) Uani 1 d . .
C10 C -0.0133(2) 0.6845(3) 0.3460(2) 0.0506(8) Uani 1 d . .
C11 C 0.0138(2) 0.6814(3) 0.4277(2) 0.0579(9) Uani 1 d . .
H11A H -0.0023(2) 0.7395(3) 0.4616(2) 0.069 Uiso 1 calc R .
C12 C 0.0638(2) 0.5951(4) 0.4595(2) 0.0587(9) Uani 1 d . .
H12A H 0.0816(2) 0.5961(4) 0.5142(2) 0.070 Uiso 1 calc R .
C13 C 0.0881(2) 0.5064(3) 0.4110(2) 0.0503(8) Uani 1 d . .
H13A H 0.1207(2) 0.4464(3) 0.4328(2) 0.060 Uiso 1 calc R .
C14 C -0.0712(3) 0.7788(4) 0.3156(3) 0.0733(11) Uani 1 d . .
H14A H -0.0943(17) 0.7596(17) 0.2621(10) 0.110 Uiso 1 calc R .
H14B H -0.0430(5) 0.8516(8) 0.3142(22) 0.110 Uiso 1 calc R .
H14C H -0.1130(13) 0.7855(23) 0.3511(13) 0.110 Uiso 1 calc R .
O1 O 0.0649(2) 0.1543(3) 0.3312(2) 0.0645(7) Uani 1 d D .
S S 0.12734(6) 0.06707(8) 0.34587(7) 0.0493(3) Uani 0.90 d PDU 1
O2 O 0.1722(2) 0.0452(3) 0.2792(2) 0.0808(11) Uani 0.90 d PDU 1
O3 O 0.1035(4) -0.0305(4) 0.3916(4) 0.093(2) Uani 0.90 d PDU 1
C15 C 0.1969(3) 0.1428(5) 0.4183(3) 0.0723(13) Uani 0.90 d PDU 1
F1 F 0.2599(3) 0.0779(5) 0.4405(4) 0.121(2) Uani 0.90 d PDU 1
F2 F 0.1641(3) 0.1713(5) 0.4832(2) 0.129(2) Uani 0.90 d PDU 1
F3 F 0.2232(3) 0.2397(4) 0.3839(3) 0.1112(15) Uani 0.90 d PDU 1
S' S 0.1056(8) 0.0761(12) 0.3874(9) 0.084(3) Uiso 0.10 d PDU 2
O2' O 0.0926(21) 0.1019(32) 0.4722(12) 0.119(12) Uiso 0.10 d PDU 2
O3' O 0.1066(24) -0.0431(16) 0.3710(22) 0.052(8) Uiso 0.10 d PDU 2
C15' C 0.2094(12) 0.1238(28) 0.3887(18) 0.086(11) Uiso 0.10 d PDU 2
F1' F 0.2554(18) 0.0549(46) 0.4363(30) 0.127(11) Uiso 0.10 d PDU 2
F2' F 0.2320(18) 0.1217(36) 0.3155(19) 0.130(10) Uiso 0.10 d PDU 2
F3' F 0.2128(24) 0.2309(33) 0.4187(27) 0.125(11) Uiso 0.10 d PDU 2
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe O1 103.6(2) . 2 ?
O1 Fe N7 93.33(11) . . ?
O1 Fe N7 152.77(11) 2 . ?
O1 Fe N7 152.77(11) . 2 ?
O1 Fe N7 93.33(11) 2 2 ?
N7 Fe N7 80.03(13) . 2 ?
O1 Fe N1 84.62(10) . 2 ?
O1 Fe N1 88.07(10) 2 2 ?
N7 Fe N1 114.98(10) . 2 ?
N7 Fe N1 74.67(9) 2 2 ?
O1 Fe N1 88.07(10) . . ?
O1 Fe N1 84.62(10) 2 . ?
N7 Fe N1 74.67(9) . . ?
N7 Fe N1 114.98(10) 2 . ?
N1 Fe N1 168.17(14) 2 . ?
C2 N1 C6 117.9(3) . . ?
C2 N1 Fe 127.1(2) . . ?
C6 N1 Fe 113.4(2) . . ?
N1 C2 C3 122.7(4) . . ?
C4 C3 C2 118.8(4) . . ?
C3 C4 C5 119.4(3) . . ?
C4 C5 C6 118.8(4) . . ?
N1 C6 C5 122.3(3) . . ?
N1 C6 C7 115.3(3) . . ?
C5 C6 C7 122.4(3) . . ?
N7 C7 C6 119.0(3) . . ?
C7 N7 C8 121.4(3) . . ?
C7 N7 Fe 115.7(2) . . ?
C8 N7 Fe 122.8(2) . . ?
C13 C8 C9 122.0(3) . . ?
C13 C8 N7 119.2(3) . . ?
C9 C8 N7 118.5(3) . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 C9 120.1(2) . 2 ?
C10 C9 C9 121.7(3) . 2 ?
C11 C10 C9 118.9(3) . . ?
C11 C10 C14 119.0(3) . . ?
C9 C10 C14 122.1(3) . . ?
C12 C11 C10 121.7(3) . . ?
C11 C12 C13 120.7(3) . . ?
C12 C13 C8 118.4(3) . . ?
S' O1 Fe 177.5(6) . . ?
S O1 Fe 148.8(2) . . ?
O2 S O3 118.1(3) . . ?
O2 S O1 114.6(2) . . ?
O3 S O1 113.4(3) . . ?
O2 S C15 104.5(3) . . ?
O3 S C15 102.5(3) . . ?
O1 S C15 100.7(2) . . ?
F2 C15 F1 107.5(5) . . ?
F2 C15 F3 109.1(5) . . ?
F1 C15 F3 107.6(5) . . ?
F2 C15 S 112.2(4) . . ?
F1 C15 S 111.1(5) . . ?
F3 C15 S 109.3(4) . . ?
O3' S' O1 120.3(16) . . ?
O3' S' O2' 112.8(16) . . ?
O1 S' O2' 113.3(14) . . ?
O3' S' C15' 105.6(15) . . ?
O1 S' C15' 102.4(11) . . ?
O2' S' C15' 99.0(13) . . ?
F2' C15' F1' 110.2(20) . . ?
F2' C15' F3' 111.2(20) . . ?
F1' C15' F3' 109.2(20) . . ?
F2' C15' S' 110.1(17) . . ?
F1' C15' S' 109.2(19) . . ?
F3' C15' S' 106.9(17) . . ?
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
Fe O1 2.097(2) . ?
Fe O1 2.097(2) 2 ?
Fe N7 2.190(2) . ?
Fe N7 2.190(2) 2 ?
Fe N1 2.199(2) 2 ?
Fe N1 2.199(2) . ?
N1 C2 1.322(4) . ?
N1 C6 1.352(4) . ?
C2 C3 1.394(6) . ?
C3 C4 1.360(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.378(5) . ?
C6 C7 1.463(4) . ?
C7 N7 1.262(4) . ?
N7 C8 1.432(4) . ?
C8 C13 1.388(5) . ?
C8 C9 1.402(4) . ?
C9 C10 1.410(4) . ?
C9 C9 1.501(6) 2 ?
C10 C11 1.390(5) . ?
C10 C14 1.507(5) . ?
C11 C12 1.369(6) . ?
C12 C13 1.383(5) . ?
O1 S' 1.422(14) . ?
O1 S 1.450(2) . ?
S O2 1.418(4) . ?
S O3 1.431(5) . ?
S C15 1.814(5) . ?
C15 F2 1.296(7) . ?
C15 F1 1.314(6) . ?
C15 F3 1.345(6) . ?
S' O3' 1.40(2) . ?
S' O2' 1.48(2) . ?
S' C15' 1.82(2) . ?
C15' F2' 1.31(2) . ?
C15' F1' 1.31(2) . ?
C15' F3' 1.33(2) . ?
