#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:59:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180459 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/28/7212810.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_7212810
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            'C34 H40 Fe N6 O4 S2'
_chemical_formula_weight         716.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 114.365(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5535(19)
_cell_length_b                   11.5357(18)
_cell_length_c                   15.450(3)
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.58
_cell_volume                     1875.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4195
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.168
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.880
_refine_ls_R_factor_all          0.2478
_refine_ls_R_factor_gt           0.1937
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5167
_refine_ls_wR_factor_ref         0.5303
_reflns_number_gt                2515
_reflns_number_total             4195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00149j.txt
_cod_data_source_block           1-4acetone
_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_sg_symbol_H-M      P2/c
_cod_database_code               7212810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Fe1 Fe 0.0000 -0.33358(19) -0.2500 0.0292(8) Uani 1 2 d S
S1 S 0.2493(5) -0.3235(6) 0.0925(4) 0.0913(19) Uani 1 1 d .
N1 N 0.0847(9) -0.3327(9) -0.0985(9) 0.037(3) Uani 1 1 d .
N3 N -0.1920(8) -0.3312(8) -0.2468(7) 0.032(2) Uani 1 1 d .
N5 N 0.0000 -0.5256(13) -0.2500 0.037(3) Uani 1 2 d S
N6 N 0.0000 -0.1418(10) -0.2500 0.033(3) Uani 1 2 d S
C1 C 0.1508(13) -0.3312(13) -0.0200(11) 0.047(3) Uani 1 1 d .
C3 C -0.2111(11) -0.3647(12) -0.1731(9) 0.038(3) Uani 1 1 d .
H3A H -0.1387 -0.3903 -0.1194 0.046 Uiso 1 1 calc R
C4 C -0.3284(11) -0.3668(13) -0.1654(10) 0.045(3) Uani 1 1 d .
H4A H -0.3358 -0.3889 -0.1087 0.054 Uiso 1 1 calc R
C5 C -0.4371(10) -0.3325(10) -0.2508(8) 0.033(3) Uani 1 1 d .
C6 C -0.4136(12) -0.2941(12) -0.3282(10) 0.043(3) Uani 1 1 d .
H6A H -0.4819 -0.2659 -0.3836 0.052 Uiso 1 1 calc R
C7 C -0.2954(12) -0.2966(12) -0.3250(9) 0.043(3) Uani 1 1 d .
H7A H -0.2836 -0.2733 -0.3798 0.051 Uiso 1 1 calc R
C13 C 0.0246(13) -0.5863(11) -0.1692(10) 0.045(3) Uani 1 1 d .
H13A H 0.0403 -0.5435 -0.1129 0.054 Uiso 1 1 calc R
C14 C 0.0285(14) -0.7068(11) -0.1625(12) 0.050(4) Uani 1 1 d .
H14A H 0.0488 -0.7449 -0.1035 0.060 Uiso 1 1 calc R
C15 C 0.0000 -0.7724(14) -0.2500 0.034(4) Uani 1 2 d S
C18 C 0.0349(12) -0.0825(10) -0.3096(9) 0.038(3) Uani 1 1 d .
H18A H 0.0593 -0.1236 -0.3527 0.045 Uiso 1 1 calc R
C19 C 0.0363(13) 0.0380(10) -0.3101(9) 0.040(3) Uani 1 1 d .
H19A H 0.0626 0.0785 -0.3524 0.048 Uiso 1 1 calc R
C20 C 0.0000 -0.9033(14) -0.2500 0.041(5) Uani 1 2 d S
O100 O 0.844(2) -0.0947(16) -0.0273(12) 0.132(7) Uani 1 1 d .
C100 C 0.662(2) -0.040(2) -0.1491(19) 0.114(9) Uani 1 1 d .
H10A H 0.6797 -0.1058 -0.1815 0.170 Uiso 1 1 calc R
H10B H 0.6704 0.0325 -0.1797 0.170 Uiso 1 1 calc R
H10C H 0.5756 -0.0457 -0.1529 0.170 Uiso 1 1 calc R
C101 C 0.753(2) -0.0387(17) -0.0488(15) 0.072(5) Uani 1 1 d .
C102 C 0.706(2) 0.031(2) 0.0230(13) 0.103(8) Uani 1 1 d .
H10D H 0.7561 0.0061 0.0886 0.155 Uiso 1 1 calc R
H10E H 0.6159 0.0145 0.0057 0.155 Uiso 1 1 calc R
H10F H 0.7172 0.1147 0.0177 0.155 Uiso 1 1 calc R
O200 O 0.3544(13) -0.7508(13) -0.0347(8) 0.101(5) Uani 1 1 d .
C200 C 0.384(3) -0.799(3) -0.169(3) 0.178(17) Uani 1 1 d .
H20A H 0.3756 -0.8770 -0.1473 0.267 Uiso 1 1 calc R
H20B H 0.4687 -0.7898 -0.1683 0.267 Uiso 1 1 calc R
H20C H 0.3193 -0.7871 -0.2335 0.267 Uiso 1 1 calc R
C201 C 0.3665(17) -0.711(2) -0.1039(14) 0.075(6) Uani 1 1 d .
C202 C 0.371(3) -0.593(2) -0.1236(18) 0.158(15) Uani 1 1 d .
H20D H 0.3533 -0.5466 -0.0769 0.237 Uiso 1 1 calc R
H20E H 0.3062 -0.5756 -0.1875 0.237 Uiso 1 1 calc R
H20F H 0.4549 -0.5730 -0.1201 0.237 Uiso 1 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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 '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 179.5(5) . 2_554
N1 Fe1 N6 89.7(3) . .
N1 Fe1 N6 89.7(3) 2_554 .
N1 Fe1 N5 90.3(3) . .
N1 Fe1 N5 90.3(3) 2_554 .
N6 Fe1 N5 180.000(2) . .
N1 Fe1 N3 89.2(3) . .
N1 Fe1 N3 90.8(3) 2_554 .
N6 Fe1 N3 89.3(2) . .
N5 Fe1 N3 90.7(2) . .
N1 Fe1 N3 90.8(3) . 2_554
N1 Fe1 N3 89.2(3) 2_554 2_554
N6 Fe1 N3 89.3(2) . 2_554
N5 Fe1 N3 90.7(2) . 2_554
N3 Fe1 N3 178.6(5) . 2_554
C1 N1 Fe1 166.9(9) . .
C3 N3 C7 117.3(9) . .
C3 N3 Fe1 122.8(8) . .
C7 N3 Fe1 119.9(7) . .
C13 N5 C13 117.8(16) 2_554 .
C13 N5 Fe1 121.1(8) 2_554 .
C13 N5 Fe1 121.1(8) . .
C18 N6 C18 118.4(14) 2_554 .
C18 N6 Fe1 120.8(7) 2_554 .
C18 N6 Fe1 120.8(7) . .
N1 C1 S1 177.3(14) . .
N3 C3 C4 126.4(12) . .
N3 C3 H3A 116.8 . .
C4 C3 H3A 116.8 . .
C3 C4 C5 114.8(11) . .
C3 C4 H4A 122.6 . .
C5 C4 H4A 122.6 . .
C6 C5 C4 117.5(10) . .
C6 C5 C5 123.9(13) . 2_454
C4 C5 C5 118.5(12) . 2_454
C7 C6 C5 120.8(12) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C6 C7 N3 123.0(11) . .
C6 C7 H7A 118.5 . .
N3 C7 H7A 118.5 . .
N5 C13 C14 124.9(14) . .
N5 C13 H13A 117.6 . .
C14 C13 H13A 117.6 . .
C13 C14 C15 117.3(14) . .
C13 C14 H14A 121.3 . .
C15 C14 H14A 121.3 . .
C14 C15 C14 117.8(16) . 2_554
C14 C15 C20 121.1(8) . .
C14 C15 C20 121.1(8) 2_554 .
N6 C18 C19 121.6(12) . .
N6 C18 H18A 119.2 . .
C19 C18 H18A 119.2 . .
C20 C19 C18 119.4(12) 1_565 .
C20 C19 H19A 120.3 1_565 .
C18 C19 H19A 120.3 . .
C19 C20 C19 119.7(16) 1_545 2_544
C19 C20 C15 120.2(8) 1_545 .
C19 C20 C15 120.2(8) 2_544 .
C101 C100 H10A 109.5 . .
C101 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C101 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
O100 C101 C100 118(2) . .
O100 C101 C102 127(2) . .
C100 C101 C102 114.9(17) . .
C101 C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C101 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C201 C200 H20A 109.5 . .
C201 C200 H20B 109.5 . .
H20A C200 H20B 109.5 . .
C201 C200 H20C 109.5 . .
H20A C200 H20C 109.5 . .
H20B C200 H20C 109.5 . .
O200 C201 C202 125(3) . .
O200 C201 C200 116(2) . .
C202 C201 C200 119(2) . .
C201 C202 H20D 109.5 . .
C201 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
C201 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.133(12) .
Fe1 N1 2.133(12) 2_554
Fe1 N6 2.212(12) .
Fe1 N5 2.215(15) .
Fe1 N3 2.240(8) .
Fe1 N3 2.240(8) 2_554
S1 C1 1.640(16) .
N1 C1 1.136(17) .
N3 C3 1.304(14) .
N3 C7 1.362(15) .
N5 C13 1.356(15) 2_554
N5 C13 1.356(15) .
N6 C18 1.336(13) 2_554
N6 C18 1.336(13) .
C3 C4 1.409(15) .
C3 H3A 0.9500 .
C4 C5 1.452(17) .
C4 H4A 0.9500 .
C5 C6 1.403(17) .
C5 C5 1.46(2) 2_454
C6 C7 1.345(17) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C13 C14 1.393(19) .
C13 H13A 0.9500 .
C14 C15 1.463(17) .
C14 H14A 0.9500 .
C15 C14 1.463(17) 2_554
C15 C20 1.51(2) .
C18 C19 1.389(17) .
C18 H18A 0.9500 .
C19 C20 1.350(15) 1_565
C19 H19A 0.9500 .
C20 C19 1.350(15) 1_545
C20 C19 1.350(15) 2_544
O100 C101 1.15(2) .
C100 C101 1.47(3) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C102 1.64(3) .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
O200 C201 1.22(2) .
C200 C201 1.49(4) .
C200 H20A 0.9800 .
C200 H20B 0.9800 .
C200 H20C 0.9800 .
C201 C202 1.41(3) .
C202 H20D 0.9800 .
C202 H20E 0.9800 .
C202 H20F 0.9800 .
