#------------------------------------------------------------------------------
#$Date: 2021-01-27 18:26:15 +0200 (Wed, 27 Jan 2021) $
#$Revision: 261270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242184.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_7242184
loop_
_publ_author_name
'Adams, Christopher J.'
'Haddow, Mairi F.'
'Harding, David J.'
'Podesta, Thomas J.'
'Waddington, Rachel E.'
_publ_section_title
;
 Iron(ii) thio- and selenocyanate coordination networks containing
 3,3′-bipyridine
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4909
_journal_paper_doi               10.1039/c1ce05352c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H24 Fe N6 O2 S2'
_chemical_formula_weight         548.46
_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-97
_cell_angle_alpha                97.574(2)
_cell_angle_beta                 96.833(2)
_cell_angle_gamma                111.473(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2933(3)
_cell_length_b                   9.0510(3)
_cell_length_c                   9.0781(3)
_cell_measurement_reflns_used    8864
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.46
_cell_volume                     618.18(4)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12160
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0255
_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)+(0.0462P)²+0.1762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                2643
_reflns_number_total             2835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05352c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7242184
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_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 0.0000 0.0000 0.02635(9) Uani 1 2 d S . .
N1 N -0.17670(15) -0.23167(13) -0.16297(12) 0.0295(2) Uani 1 1 d . . .
N2 N -0.07285(17) -0.37885(15) -0.76038(14) 0.0348(3) Uani 1 1 d . . .
N3 N -0.18328(16) -0.04871(15) 0.14979(14) 0.0350(3) Uani 1 1 d . . .
O1 O -0.12052(14) 0.14040(13) -0.10220(12) 0.0370(2) Uani 1 1 d . . .
S1 S -0.30106(5) -0.03965(4) 0.42569(4) 0.03599(11) Uani 1 1 d . . .
C1 C -0.3010(2) -0.34413(18) -0.11028(17) 0.0390(3) Uani 1 1 d . . .
H1A H -0.3208 -0.3179 -0.0110 0.047 Uiso 1 1 calc R . .
C2 C -0.4010(2) -0.4959(2) -0.19439(18) 0.0470(4) Uani 1 1 d . . .
H2B H -0.4890 -0.5716 -0.1539 0.056 Uiso 1 1 calc R . .
C3 C -0.3724(2) -0.53730(17) -0.33792(17) 0.0370(3) Uani 1 1 d . . .
H3B H -0.4399 -0.6419 -0.3967 0.044 Uiso 1 1 calc R . .
C4 C -0.24359(16) -0.42419(15) -0.39556(14) 0.0257(2) Uani 1 1 d . . .
C5 C -0.15124(17) -0.27286(15) -0.30307(14) 0.0286(3) Uani 1 1 d . . .
H5A H -0.0646 -0.1938 -0.3418 0.034 Uiso 1 1 calc R . .
C6 C -0.10905(18) -0.34645(16) -0.62261(15) 0.0302(3) Uani 1 1 d . . .
H6A H -0.0666 -0.2366 -0.5730 0.036 Uiso 1 1 calc R . .
C7 C -0.20585(16) -0.46543(15) -0.54800(14) 0.0262(2) Uani 1 1 d . . .
C8 C -0.2645(2) -0.62550(17) -0.62251(17) 0.0377(3) Uani 1 1 d . . .
H8A H -0.3286 -0.7109 -0.5755 0.045 Uiso 1 1 calc R . .
C9 C -0.2290(2) -0.65964(18) -0.76504(18) 0.0425(4) Uani 1 1 d . . .
H9A H -0.2695 -0.7683 -0.8174 0.051 Uiso 1 1 calc R . .
C10 C -0.1339(2) -0.53358(19) -0.83012(18) 0.0391(3) Uani 1 1 d . . .
H10A H -0.1109 -0.5576 -0.9286 0.047 Uiso 1 1 calc R . .
C11 C -0.3019(2) 0.0889(2) -0.16525(19) 0.0452(4) Uani 1 1 d . . .
H11A H -0.3224 0.1769 -0.2057 0.068 Uiso 1 1 calc R . .
H11B H -0.3728 0.0592 -0.0867 0.068 Uiso 1 1 calc R . .
H11C H -0.3357 -0.0051 -0.2468 0.068 Uiso 1 1 calc R . .
C12 C -0.23444(17) -0.04761(15) 0.26411(15) 0.0286(3) Uani 1 1 d . . .
H1B H -0.064(3) 0.205(3) -0.147(2) 0.055(6) Uiso 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'
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'
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 Fe1 O1 180.0 . 2 ?
O1 Fe1 N3 90.57(5) . . ?
O1 Fe1 N3 89.43(5) 2 . ?
O1 Fe1 N3 89.43(5) . 2 ?
O1 Fe1 N3 90.57(5) 2 2 ?
N3 Fe1 N3 180.0 . 2 ?
O1 Fe1 N1 93.09(4) . . ?
O1 Fe1 N1 86.91(4) 2 . ?
N3 Fe1 N1 90.04(4) . . ?
N3 Fe1 N1 89.96(4) 2 . ?
O1 Fe1 N1 86.91(4) . 2 ?
O1 Fe1 N1 93.09(4) 2 2 ?
N3 Fe1 N1 89.96(4) . 2 ?
N3 Fe1 N1 90.04(4) 2 2 ?
N1 Fe1 N1 180.0 . 2 ?
C5 N1 C1 117.21(11) . . ?
C5 N1 Fe1 124.13(8) . . ?
C1 N1 Fe1 118.09(9) . . ?
C10 N2 C6 118.00(12) . . ?
C12 N3 Fe1 158.29(11) . . ?
C11 O1 Fe1 126.11(10) . . ?
N1 C1 C2 122.63(13) . . ?
C1 C2 C3 119.60(14) . . ?
C2 C3 C4 119.27(13) . . ?
C3 C4 C5 116.99(12) . . ?
C3 C4 C7 120.91(12) . . ?
C5 C4 C7 122.09(11) . . ?
N1 C5 C4 124.27(12) . . ?
N2 C6 C7 123.55(12) . . ?
C8 C7 C6 116.98(12) . . ?
C8 C7 C4 121.21(12) . . ?
C6 C7 C4 121.81(11) . . ?
C9 C8 C7 119.76(13) . . ?
C10 C9 C8 118.97(14) . . ?
N2 C10 C9 122.73(14) . . ?
N3 C12 S1 178.03(12) . . ?
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
Fe1 O1 2.1201(11) . ?
Fe1 O1 2.1201(11) 2 ?
Fe1 N3 2.1244(12) . ?
Fe1 N3 2.1244(12) 2 ?
Fe1 N1 2.2693(11) . ?
Fe1 N1 2.2693(11) 2 ?
N1 C5 1.3408(17) . ?
N1 C1 1.3437(17) . ?
N2 C10 1.3376(19) . ?
N2 C6 1.3407(18) . ?
N3 C12 1.1672(18) . ?
O1 C11 1.4210(19) . ?
S1 C12 1.6298(13) . ?
C1 C2 1.377(2) . ?
C2 C3 1.380(2) . ?
C3 C4 1.3917(18) . ?
C4 C5 1.3941(17) . ?
C4 C7 1.4848(17) . ?
C6 C7 1.3970(18) . ?
C7 C8 1.3931(18) . ?
C8 C9 1.381(2) . ?
C9 C10 1.379(2) . ?
