#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:59:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180459 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/28/7212813.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_7212813
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            'C25 H16 Fe N6 S8'
_chemical_formula_weight         712.77
_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                 110.832(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5305(5)
_cell_length_b                   11.5424(5)
_cell_length_c                   12.7461(6)
_cell_measurement_reflns_used    2248
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.70
_cell_volume                     1585.48(12)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_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            16404
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.8609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0468
_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)+(0.0718P)²+1.2180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3842
_reflns_number_total             4617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00149j.txt
_cod_data_source_block           1.3CS2
_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               7212813
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 0.28290(3) 0.2500 0.01584(12) Uani 1 2 d S
N1 N -0.06780(18) 0.28025(16) 0.07254(17) 0.0230(4) Uani 1 1 d .
C1 C -0.1444(2) 0.3004(2) -0.0136(2) 0.0246(4) Uani 1 1 d .
S1 S -0.25347(9) 0.32872(10) -0.13189(7) 0.0583(3) Uani 1 1 d .
N3 N -0.19356(16) 0.28330(16) 0.24793(16) 0.0203(4) Uani 1 1 d .
C3 C -0.2204(2) 0.3337(2) 0.3310(2) 0.0287(5) Uani 1 1 d .
H3A H -0.1556 0.3709 0.3894 0.034 Uiso 1 1 calc R
C4 C -0.3394(2) 0.3340(3) 0.3356(2) 0.0329(6) Uani 1 1 d .
H4A H -0.3541 0.3690 0.3972 0.039 Uiso 1 1 calc R
C5 C -0.4357(2) 0.2831(2) 0.2499(2) 0.0238(4) Uani 1 1 d .
C6 C -0.4081(2) 0.2335(2) 0.1623(2) 0.0323(6) Uani 1 1 d .
H6A H -0.4719 0.1993 0.1007 0.039 Uiso 1 1 calc R
C7 C -0.2870(2) 0.2343(2) 0.1657(2) 0.0300(5) Uani 1 1 d .
H7A H -0.2693 0.1979 0.1061 0.036 Uiso 1 1 calc R
N5 N 0.0000 0.0896(2) 0.2500 0.0199(5) Uani 1 2 d S
C13 C 0.0151(2) 0.02948(19) 0.1663(2) 0.0263(5) Uani 1 1 d .
H13A H 0.0268 0.0711 0.1065 0.032 Uiso 1 1 calc R
C14 C 0.0146(3) -0.0905(2) 0.1622(2) 0.0279(5) Uani 1 1 d .
H14A H 0.0241 -0.1296 0.1001 0.034 Uiso 1 1 calc R
C15 C 0.0000 -0.1532(3) 0.2500 0.0217(6) Uani 1 2 d S
N6 N 0.0000 -0.5235(2) 0.2500 0.0212(5) Uani 1 2 d S
C18 C -0.0721(3) -0.4632(2) 0.1612(2) 0.0298(5) Uani 1 1 d .
H18A H -0.1246 -0.5047 0.0977 0.036 Uiso 1 1 calc R
C19 C -0.0741(3) -0.3428(2) 0.1573(2) 0.0312(5) Uani 1 1 d .
H19A H -0.1255 -0.3033 0.0920 0.037 Uiso 1 1 calc R
C20 C 0.0000 -0.2817(3) 0.2500 0.0228(6) Uani 1 2 d S
C100 C -0.3209(3) -0.0516(3) 0.0165(4) 0.0571(10) Uani 1 1 d .
S2 S -0.30366(15) 0.00558(14) -0.08446(13) 0.0893(4) Uani 1 1 d .
S3 S -0.33735(12) -0.10873(12) 0.11948(11) 0.0755(3) Uani 1 1 d .
C200 C -0.5000 0.5000 0.0000 0.0427(10) Uani 1 2 d S
S4 S -0.41655(11) 0.56073(10) 0.10722(8) 0.0666(3) Uani 1 1 d .
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'
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 178.34(10) . 2
N1 Fe1 N3 90.03(7) . 2
N1 Fe1 N3 89.98(7) 2 2
N1 Fe1 N3 89.98(7) . .
N1 Fe1 N3 90.02(7) 2 .
N3 Fe1 N3 179.76(10) 2 .
N1 Fe1 N5 89.17(5) . .
N1 Fe1 N5 89.17(5) 2 .
N3 Fe1 N5 90.12(5) 2 .
N3 Fe1 N5 90.12(5) . .
N1 Fe1 N6 90.83(5) . 1_565
N1 Fe1 N6 90.83(5) 2 1_565
N3 Fe1 N6 89.88(5) 2 1_565
N3 Fe1 N6 89.88(5) . 1_565
N5 Fe1 N6 180.0 . 1_565
C1 N1 Fe1 151.14(18) . .
N1 C1 S1 178.5(2) . .
C7 N3 C3 117.22(19) . .
C7 N3 Fe1 122.38(15) . .
C3 N3 Fe1 120.40(15) . .
N3 C3 C4 122.9(2) . .
C5 C4 C3 119.5(2) . .
C4 C5 C6 117.5(2) . .
C4 C5 C5 121.5(2) . 2_455
C6 C5 C5 121.0(2) . 2_455
C7 C6 C5 119.3(2) . .
N3 C7 C6 123.5(2) . .
C13 N5 C13 117.4(3) . 2
C13 N5 Fe1 121.30(13) . .
C13 N5 Fe1 121.30(13) 2 .
N5 C13 C14 123.3(2) . .
C13 C14 C15 119.3(2) . .
C14 C15 C14 117.4(3) . 2
C14 C15 C20 121.29(14) . .
C14 C15 C20 121.29(14) 2 .
C18 N6 C18 117.2(3) 2 .
C18 N6 Fe1 121.38(14) 2 1_545
C18 N6 Fe1 121.38(14) . 1_545
N6 C18 C19 123.2(2) . .
C20 C19 C18 118.9(2) . .
C19 C20 C19 118.5(3) . 2
C19 C20 C15 120.74(15) . .
C19 C20 C15 120.74(15) 2 .
S2 C100 S3 179.4(3) . .
S4 C200 S4 180.0 . 3_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.114(2) .
Fe1 N1 2.114(2) 2
Fe1 N3 2.2225(17) 2
Fe1 N3 2.2226(17) .
Fe1 N5 2.231(3) .
Fe1 N6 2.235(3) 1_565
N1 C1 1.162(3) .
C1 S1 1.617(3) .
N3 C7 1.333(3) .
N3 C3 1.337(3) .
C3 C4 1.394(3) .
C4 C5 1.381(3) .
C5 C6 1.389(3) .
C5 C5 1.484(4) 2_455
C6 C7 1.383(3) .
N5 C13 1.335(3) .
N5 C13 1.335(3) 2
C13 C14 1.386(3) .
C14 C15 1.392(3) .
C15 C14 1.392(3) 2
C15 C20 1.483(4) .
N6 C18 1.337(3) 2
N6 C18 1.337(3) .
N6 Fe1 2.235(3) 1_545
C18 C19 1.391(3) .
C19 C20 1.380(3) .
C20 C19 1.380(3) 2
C100 S2 1.521(5) .
C100 S3 1.540(5) .
C200 S4 1.5328(10) .
C200 S4 1.5329(10) 3_465
