#------------------------------------------------------------------------------
#$Date: 2021-01-27 18:26:15 +0200 (Wed, 27 Jan 2021) $
#$Revision: 261270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242185.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_7242185
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_moiety         'C24 H24 Fe N6 O2 Se2'
_chemical_formula_sum            'C24 H24 Fe N6 O2 Se2'
_chemical_formula_weight         642.26
_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_Hall  '-P 1'
_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                94.987(2)
_cell_angle_beta                 111.423(2)
_cell_angle_gamma                97.270(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6187(4)
_cell_length_b                   8.9469(4)
_cell_length_c                   9.1211(4)
_cell_measurement_reflns_used    7850
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.32
_cell_volume                     642.69(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            11180
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.452
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0175
_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)+(0.0255P)²+0.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                2793
_reflns_number_total             2961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05352c.txt
_cod_data_source_block           2
_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.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7242185
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 0.5000 0.0000 0.02328(7) Uani 1 2 d S . .
Se1 Se 0.320363(19) 0.064462(15) 0.046023(16) 0.03216(6) Uani 1 1 d . . .
O1 O 0.11314(14) 0.59509(13) -0.14836(14) 0.0347(2) Uani 1 1 d . . .
C12 C 0.23145(16) 0.23360(15) 0.05107(15) 0.0246(2) Uani 1 1 d . . .
C7 C 0.19974(17) 1.03305(15) 0.45578(15) 0.0248(3) Uani 1 1 d . . .
N3 N 0.16949(16) 0.34171(14) 0.04814(14) 0.0315(3) Uani 1 1 d . . .
N1 N 0.17940(15) 0.65836(13) 0.22177(13) 0.0272(2) Uani 1 1 d . . .
N2 N 0.06651(17) 1.24947(14) 0.37486(15) 0.0332(3) Uani 1 1 d . . .
C4 C 0.24303(17) 0.88468(14) 0.41220(15) 0.0242(2) Uani 1 1 d . . .
C5 C 0.14750(17) 0.79387(15) 0.26646(15) 0.0257(3) Uani 1 1 d . . .
H5 H 0.0542 0.8305 0.1946 0.031 Uiso 1 1 calc R . .
C6 C 0.10596(18) 1.11419(16) 0.34071(16) 0.0278(3) Uani 1 1 d . . .
H6 H 0.0679 1.0711 0.2320 0.033 Uiso 1 1 calc R . .
C10 C 0.1220(2) 1.31016(18) 0.52841(19) 0.0373(3) Uani 1 1 d . . .
H10 H 0.0965 1.4069 0.5540 0.045 Uiso 1 1 calc R . .
C8 C 0.2534(2) 1.09814(17) 0.61436(16) 0.0325(3) Uani 1 1 d . . .
H8 H 0.3163 1.0465 0.6971 0.039 Uiso 1 1 calc R . .
C3 C 0.3810(2) 0.83071(17) 0.51491(17) 0.0340(3) Uani 1 1 d . . .
H3 H 0.4497 0.8884 0.6156 0.041 Uiso 1 1 calc R . .
C9 C 0.2144(2) 1.23824(19) 0.65045(18) 0.0382(3) Uani 1 1 d . . .
H9 H 0.2510 1.2843 0.7580 0.046 Uiso 1 1 calc R . .
C1 C 0.3138(2) 0.60948(17) 0.32321(19) 0.0381(3) Uani 1 1 d . . .
H1 H 0.3389 0.5138 0.2934 0.046 Uiso 1 1 calc R . .
C11 C 0.2891(2) 0.6468(2) -0.1076(2) 0.0441(4) Uani 1 1 d . . .
H11A H 0.3285 0.7348 -0.0235 0.066 Uiso 1 1 calc R . .
H11B H 0.3077 0.6764 -0.2017 0.066 Uiso 1 1 calc R . .
H11C H 0.3521 0.5648 -0.0697 0.066 Uiso 1 1 calc R . .
C2 C 0.4169(2) 0.69228(18) 0.4688(2) 0.0434(4) Uani 1 1 d . . .
H2 H 0.5117 0.6545 0.5367 0.052 Uiso 1 1 calc R . .
H1B H 0.061(3) 0.647(3) -0.211(3) 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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 '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_565 . ?
O1 Fe1 N3 89.88(5) 2_565 2_565 ?
O1 Fe1 N3 90.12(5) . 2_565 ?
O1 Fe1 N3 90.12(5) 2_565 . ?
O1 Fe1 N3 89.88(5) . . ?
N3 Fe1 N3 180.0 2_565 . ?
O1 Fe1 N1 93.64(4) 2_565 2_565 ?
O1 Fe1 N1 86.36(4) . 2_565 ?
N3 Fe1 N1 89.72(4) 2_565 2_565 ?
N3 Fe1 N1 90.28(4) . 2_565 ?
O1 Fe1 N1 86.36(4) 2_565 . ?
O1 Fe1 N1 93.64(4) . . ?
N3 Fe1 N1 90.28(4) 2_565 . ?
N3 Fe1 N1 89.72(4) . . ?
N1 Fe1 N1 180.0 2_565 . ?
C11 O1 Fe1 126.57(10) . . ?
N3 C12 Se1 177.31(12) . . ?
C8 C7 C6 117.13(13) . . ?
C8 C7 C4 121.11(12) . . ?
C6 C7 C4 121.75(11) . . ?
C12 N3 Fe1 165.01(11) . . ?
C5 N1 C1 117.34(12) . . ?
C5 N1 Fe1 122.64(9) . . ?
C1 N1 Fe1 119.58(9) . . ?
C6 N2 C10 117.83(13) . . ?
C3 C4 C5 117.30(12) . . ?
C3 C4 C7 121.27(12) . . ?
C5 C4 C7 121.43(12) . . ?
N1 C5 C4 123.99(12) . . ?
N2 C6 C7 123.63(12) . . ?
N2 C10 C9 122.76(14) . . ?
C9 C8 C7 119.57(14) . . ?
C2 C3 C4 119.20(13) . . ?
C10 C9 C8 119.07(14) . . ?
N1 C1 C2 122.79(14) . . ?
C1 C2 C3 119.36(14) . . ?
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 2.1118(11) 2_565 ?
Fe1 O1 2.1118(11) . ?
Fe1 N3 2.1203(12) 2_565 ?
Fe1 N3 2.1203(12) . ?
Fe1 N1 2.2699(11) 2_565 ?
Fe1 N1 2.2699(11) . ?
Se1 C12 1.7851(13) . ?
O1 C11 1.4262(19) . ?
C12 N3 1.1603(18) . ?
C7 C8 1.3936(18) . ?
C7 C6 1.3940(19) . ?
C7 C4 1.4836(18) . ?
N1 C5 1.3386(17) . ?
N1 C1 1.3434(18) . ?
N2 C6 1.3393(18) . ?
N2 C10 1.341(2) . ?
C4 C3 1.391(2) . ?
C4 C5 1.3959(18) . ?
C10 C9 1.376(2) . ?
C8 C9 1.381(2) . ?
C3 C2 1.381(2) . ?
C1 C2 1.379(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 O1 C11 127.91(13) 2_565 . . . ?
N3 Fe1 O1 C11 -52.09(13) . . . . ?
N1 Fe1 O1 C11 -142.38(13) 2_565 . . . ?
N1 Fe1 O1 C11 37.63(13) . . . . ?
O1 Fe1 N3 C12 77.0(5) 2_565 . . . ?
O1 Fe1 N3 C12 -103.0(5) . . . . ?
N1 Fe1 N3 C12 -16.7(5) 2_565 . . . ?
N1 Fe1 N3 C12 163.3(5) . . . . ?
O1 Fe1 N1 C5 -90.48(11) 2_565 . . . ?
O1 Fe1 N1 C5 89.52(11) . . . . ?
N3 Fe1 N1 C5 -0.62(11) 2_565 . . . ?
N3 Fe1 N1 C5 179.38(11) . . . . ?
O1 Fe1 N1 C1 81.75(12) 2_565 . . . ?
O1 Fe1 N1 C1 -98.25(12) . . . . ?
N3 Fe1 N1 C1 171.61(12) 2_565 . . . ?
N3 Fe1 N1 C1 -8.39(12) . . . . ?
C8 C7 C4 C3 -22.5(2) . . . . ?
C6 C7 C4 C3 156.73(14) . . . . ?
C8 C7 C4 C5 157.76(14) . . . . ?
C6 C7 C4 C5 -23.05(19) . . . . ?
C1 N1 C5 C4 -1.3(2) . . . . ?
Fe1 N1 C5 C4 171.09(10) . . . . ?
C3 C4 C5 N1 1.1(2) . . . . ?
C7 C4 C5 N1 -179.13(12) . . . . ?
C10 N2 C6 C7 0.6(2) . . . . ?
C8 C7 C6 N2 0.3(2) . . . . ?
C4 C7 C6 N2 -178.90(13) . . . . ?
C6 N2 C10 C9 -1.1(2) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C4 C7 C8 C9 178.36(14) . . . . ?
C5 C4 C3 C2 0.1(2) . . . . ?
C7 C4 C3 C2 -179.65(14) . . . . ?
N2 C10 C9 C8 0.5(3) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C5 N1 C1 C2 0.3(2) . . . . ?
Fe1 N1 C1 C2 -172.31(14) . . . . ?
N1 C1 C2 C3 0.8(3) . . . . ?
C4 C3 C2 C1 -1.0(3) . . . . ?
