#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/28/7212806.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_7212806
loop_
_publ_author_name
'Adams, Christopher J.'
'Real, José Antonio'
'Waddington, Rachel E.'
_publ_section_title
;
 The two-dimensional iron(ii)--thiocyanate--4,4′-bipyridine
 coordination network
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3547
_journal_paper_doi               10.1039/c0ce00149j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C26 H18 Cl6 Fe N6 S2'
_chemical_formula_weight         747.14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.304(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.508(4)
_cell_length_b                   11.5522(18)
_cell_length_c                   12.3631(19)
_cell_measurement_reflns_used    8868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.47
_cell_volume                     3128.3(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28805
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.7607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lath
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0385
_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)+(0.0442P)²+7.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3815
_reflns_number_total             4569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00149j.txt
_cod_data_source_block           1-2trichloroethene
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3128.4(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H18 Cl6 Fe1 N6 S2'
_cod_database_code               7212806
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_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 0.0000 0.28377(3) 0.2500 0.01008(9) Uani 1 2 d S . .
N1 N 0.03210(7) 0.28145(12) 0.10209(12) 0.0152(3) Uani 1 1 d . . .
C1 C 0.07170(9) 0.30361(14) 0.05891(14) 0.0155(3) Uani 1 1 d . . .
S1 S 0.12672(3) 0.33588(5) -0.00080(5) 0.02992(13) Uani 1 1 d . . .
N3 N -0.09573(7) 0.27541(12) 0.15361(12) 0.0140(3) Uani 1 1 d . . .
C3 C -0.11628(9) 0.33400(16) 0.05897(15) 0.0195(4) Uani 1 1 d . . .
H3A H -0.0887 0.3834 0.0333 0.023 Uiso 1 1 calc R . .
C4 C -0.17571(9) 0.32625(18) -0.00351(16) 0.0222(4) Uani 1 1 d . . .
H4A H -0.1878 0.3693 -0.0705 0.027 Uiso 1 1 calc R . .
C5 C -0.21778(8) 0.25547(14) 0.03166(14) 0.0132(3) Uani 1 1 d . . .
C6 C -0.19617(9) 0.19536(17) 0.13079(16) 0.0218(4) Uani 1 1 d . . .
H6A H -0.2228 0.1461 0.1591 0.026 Uiso 1 1 calc R . .
C7 C -0.13609(9) 0.20740(16) 0.18772(16) 0.0210(4) Uani 1 1 d . . .
H7A H -0.1226 0.1651 0.2548 0.025 Uiso 1 1 calc R . .
N5 N 0.0000 0.09102(16) 0.2500 0.0130(4) Uani 1 2 d S . .
C13 C -0.01267(9) 0.03072(14) 0.15469(14) 0.0173(3) Uani 1 1 d . . .
H13A H -0.0221 0.0723 0.0866 0.021 Uiso 1 1 calc R . .
C14 C -0.01263(9) -0.08922(14) 0.15065(14) 0.0180(3) Uani 1 1 d . . .
H14A H -0.0211 -0.1285 0.0813 0.022 Uiso 1 1 calc R . .
C15 C 0.0000 -0.15122(19) 0.2500 0.0134(4) Uani 1 2 d S . .
N6 N 0.0000 -0.52210(16) 0.2500 0.0133(4) Uani 1 2 d S . .
C18 C -0.03060(9) -0.46107(14) 0.31210(15) 0.0174(3) Uani 1 1 d . . .
H18A H -0.0530 -0.5023 0.3561 0.021 Uiso 1 1 calc R . .
C21 C -0.03133(9) -0.34126(14) 0.31542(15) 0.0179(3) Uani 1 1 d . . .
H21A H -0.0530 -0.3021 0.3619 0.021 Uiso 1 1 calc R . .
C22 C 0.0000 -0.27901(19) 0.2500 0.0135(4) Uani 1 2 d S . .
C100 C -0.29769(16) 0.5677(3) -0.2891(3) 0.0360(7) Uani 0.839(3) 1 d P A 1
C101 C -0.23963(15) 0.5575(2) -0.2475(2) 0.0322(6) Uani 0.839(3) 1 d P A 1
H10A H -0.2222 0.6017 -0.1832 0.039 Uiso 0.839(3) 1 calc PR A 1
Cl1 Cl -0.34098(8) 0.65317(19) -0.2240(2) 0.0653(6) Uani 0.839(3) 1 d P A 1
Cl2 Cl -0.33745(8) 0.49604(11) -0.40538(8) 0.0635(4) Uani 0.839(3) 1 d P A 1
Cl3 Cl -0.19245(4) 0.46981(7) -0.30086(8) 0.0479(3) Uani 0.839(3) 1 d P A 1
Cl3' Cl -0.2437(4) 0.4399(5) -0.3918(7) 0.082(3) Uani 0.161(3) 1 d P A 2
Cl2' Cl -0.3717(4) 0.5180(7) -0.4217(8) 0.089(3) Uani 0.161(3) 1 d P A 2
Cl1' Cl -0.3209(7) 0.6667(11) -0.1960(14) 0.101(5) Uani 0.161(3) 1 d P A 2
C200 C -0.2898(9) 0.5231(13) -0.3384(14) 0.037(3) Uani 0.161(3) 1 d PU A 2
C201 C -0.2712(7) 0.5910(11) -0.2365(13) 0.024(3) Uani 0.161(3) 1 d PU A 2
H201 H -0.2300 0.5899 -0.1951 0.028 Uiso 0.161(3) 1 calc PR A 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Fe1 N1 178.55(8) . 2
N1 Fe1 N3 88.91(6) . 2
N1 Fe1 N3 91.03(6) 2 2
N1 Fe1 N3 91.02(6) . .
N1 Fe1 N3 88.91(6) 2 .
N3 Fe1 N3 174.99(7) 2 .
N1 Fe1 N5 89.28(4) . .
N1 Fe1 N5 89.28(4) 2 .
N3 Fe1 N5 87.50(4) 2 .
N3 Fe1 N5 87.50(4) . .
N1 Fe1 N6 90.73(4) . 1_565
N1 Fe1 N6 90.72(4) 2 1_565
N3 Fe1 N6 92.50(4) 2 1_565
N3 Fe1 N6 92.50(4) . 1_565
N5 Fe1 N6 180.0 . 1_565
C1 N1 Fe1 147.22(14) . .
N1 C1 S1 179.39(16) . .
C3 N3 C7 116.65(16) . .
C3 N3 Fe1 123.14(12) . .
C7 N3 Fe1 120.19(12) . .
N3 C3 C4 123.35(17) . .
C3 C4 C5 120.14(16) . .
C4 C5 C6 116.18(16) . .
C4 C5 C5 122.42(19) . 7_455
C6 C5 C5 121.40(19) . 7_455
C7 C6 C5 120.03(17) . .
N3 C7 C6 123.64(17) . .
C13 N5 C13 117.5(2) . 2
C13 N5 Fe1 121.28(10) . .
C13 N5 Fe1 121.27(10) 2 .
N5 C13 C14 123.28(16) . .
C13 C14 C15 118.92(16) . .
C14 C15 C14 118.1(2) 2 .
C14 C15 C22 120.93(10) 2 .
C14 C15 C22 120.93(10) . .
C18 N6 C18 116.7(2) 2 .
C18 N6 Fe1 121.66(10) 2 1_545
C18 N6 Fe1 121.66(10) . 1_545
N6 C18 C21 123.55(17) . .
C18 C21 C22 119.26(17) . .
C21 C22 C21 117.7(2) 2 .
C21 C22 C15 121.16(10) 2 .
C21 C22 C15 121.16(10) . .
C101 C100 Cl1 119.9(3) . .
C101 C100 Cl2 124.8(3) . .
Cl1 C100 Cl2 115.3(2) . .
C100 C101 Cl3 124.2(3) . .
C201 C200 Cl3' 124.9(14) . .
C201 C200 Cl2' 122.4(13) . .
Cl3' C200 Cl2' 112.7(10) . .
C200 C201 Cl1' 118.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.1153(15) .
Fe1 N1 2.1154(15) 2
Fe1 N3 2.2114(16) 2
Fe1 N3 2.2115(16) .
Fe1 N5 2.2267(19) .
Fe1 N6 2.2427(19) 1_565
N1 C1 1.168(2) .
C1 S1 1.6244(19) .
N3 C3 1.339(2) .
N3 C7 1.340(2) .
C3 C4 1.385(3) .
C4 C5 1.394(2) .
C5 C6 1.395(2) .
C5 C5 1.486(3) 7_455
C6 C7 1.380(3) .
N5 C13 1.3418(19) .
N5 C13 1.3418(19) 2
C13 C14 1.386(2) .
C14 C15 1.393(2) .
C15 C14 1.393(2) 2
C15 C22 1.476(3) .
N6 C18 1.343(2) 2
N6 C18 1.343(2) .
N6 Fe1 2.2426(19) 1_545
C18 C21 1.385(2) .
C21 C22 1.390(2) .
C22 C21 1.390(2) 2
C100 C101 1.295(5) .
C100 Cl1 1.712(4) .
C100 Cl2 1.721(4) .
C101 Cl3 1.706(3) .
Cl3' C200 1.658(18) .
Cl2' C200 1.89(2) .
Cl1' C201 1.589(18) .
C200 C201 1.46(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Fe1 N1 C1 -115.2(2) 2 .
N3 Fe1 N1 C1 -27.6(2) 2 .
N3 Fe1 N1 C1 157.4(2) . .
N5 Fe1 N1 C1 -115.1(2) . .
N6 Fe1 N1 C1 64.9(2) 1_565 .
Fe1 N1 C1 S1 -60(17) . .
N1 Fe1 N3 C3 -40.04(15) . .
N1 Fe1 N3 C3 141.41(15) 2 .
N3 Fe1 N3 C3 -129.27(14) 2 .
N5 Fe1 N3 C3 -129.27(14) . .
N6 Fe1 N3 C3 50.74(14) 1_565 .
N1 Fe1 N3 C7 138.43(14) . .
N1 Fe1 N3 C7 -40.12(14) 2 .
N3 Fe1 N3 C7 49.20(14) 2 .
N5 Fe1 N3 C7 49.20(14) . .
N6 Fe1 N3 C7 -130.80(14) 1_565 .
C7 N3 C3 C4 -0.6(3) . .
Fe1 N3 C3 C4 177.91(15) . .
N3 C3 C4 C5 0.5(3) . .
C3 C4 C5 C6 0.0(3) . .
C3 C4 C5 C5 179.6(2) . 7_455
C4 C5 C6 C7 -0.4(3) . .
C5 C5 C6 C7 -179.9(2) 7_455 .
C3 N3 C7 C6 0.2(3) . .
Fe1 N3 C7 C6 -178.38(16) . .
C5 C6 C7 N3 0.3(3) . .
N1 Fe1 N5 C13 -33.42(11) . .
N1 Fe1 N5 C13 146.58(11) 2 .
N3 Fe1 N5 C13 -122.36(11) 2 .
N3 Fe1 N5 C13 57.64(11) . .
N6 Fe1 N5 C13 105.2(9) 1_565 .
N1 Fe1 N5 C13 146.58(11) . 2
N1 Fe1 N5 C13 -33.42(11) 2 2
N3 Fe1 N5 C13 57.64(11) 2 2
N3 Fe1 N5 C13 -122.36(11) . 2
N6 Fe1 N5 C13 -74.8(9) 1_565 2
C13 N5 C13 C14 -0.64(14) 2 .
Fe1 N5 C13 C14 179.36(14) . .
N5 C13 C14 C15 1.3(3) . .
C13 C14 C15 C14 -0.59(13) . 2
C13 C14 C15 C22 179.41(13) . .
C18 N6 C18 C21 -0.66(14) 2 .
Fe1 N6 C18 C21 179.34(14) 1_545 .
N6 C18 C21 C22 1.3(3) . .
C18 C21 C22 C21 -0.61(13) . 2
C18 C21 C22 C15 179.40(13) . .
C14 C15 C22 C21 -131.36(14) 2 2
C14 C15 C22 C21 48.64(14) . 2
C14 C15 C22 C21 48.64(14) 2 .
C14 C15 C22 C21 -131.37(14) . .
Cl1 C100 C101 Cl3 176.76(17) . .
Cl2 C100 C101 Cl3 -0.5(4) . .
Cl3' C200 C201 Cl1' 180.0(11) . .
Cl2' C200 C201 Cl1' -2.1(18) . .
