#------------------------------------------------------------------------------
#$Date: 2021-01-27 18:26:15 +0200 (Wed, 27 Jan 2021) $
#$Revision: 261270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242189.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_7242189
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 H18 Cl6 Fe N6 Se2'
_chemical_formula_weight         816.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.601(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8578(13)
_cell_length_b                   12.8582(15)
_cell_length_c                   13.1284(16)
_cell_measurement_reflns_used    3594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.45
_cell_volume                     1653.0(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            27672
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0392
_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)+(0.0413P)²+1.6582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2870
_reflns_number_total             3760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05352c.txt
_cod_data_source_block           4.2CHCl3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P2(1)/n
_cod_database_code               7242189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.0000 0.0000 0.01907(14) Uani 1 2 d S . .
N1 N 0.0832(3) 0.00248(18) -0.14345(19) 0.0249(5) Uani 1 1 d . . .
C1 C 0.0925(3) 0.0089(2) -0.2298(2) 0.0231(6) Uani 1 1 d . . .
Se1 Se 0.09739(4) 0.01900(3) -0.36551(2) 0.03986(13) Uani 1 1 d . . .
N3 N 0.1605(3) -0.11699(18) 0.06170(18) 0.0251(5) Uani 1 1 d . . .
C3 C 0.1789(3) -0.1459(2) 0.1604(2) 0.0252(6) Uani 1 1 d . . .
H3A H 0.1205 -0.1166 0.2054 0.030 Uiso 1 1 calc R . .
C4 C 0.2785(3) -0.2163(2) 0.2012(2) 0.0267(6) Uani 1 1 d . . .
C5 C 0.3640(4) -0.2575(3) 0.1349(3) 0.0420(9) Uani 1 1 d . . .
H5A H 0.4346 -0.3046 0.1595 0.050 Uiso 1 1 calc R . .
C6 C 0.3460(4) -0.2295(3) 0.0332(3) 0.0481(10) Uani 1 1 d . . .
H6A H 0.4031 -0.2578 -0.0134 0.058 Uiso 1 1 calc R . .
C7 C 0.2439(4) -0.1598(3) -0.0004(2) 0.0384(8) Uani 1 1 d . . .
H7A H 0.2321 -0.1414 -0.0710 0.046 Uiso 1 1 calc R . .
N4 N 0.3667(3) -0.36687(18) 0.44436(18) 0.0257(5) Uani 1 1 d . . .
C8 C 0.3506(3) -0.3366(2) 0.3458(2) 0.0256(6) Uani 1 1 d . . .
H8A H 0.3830 -0.3815 0.2965 0.031 Uiso 1 1 calc R . .
C9 C 0.2896(3) -0.2437(2) 0.3115(2) 0.0265(6) Uani 1 1 d . . .
C10 C 0.2403(4) -0.1805(3) 0.3845(2) 0.0377(8) Uani 1 1 d . . .
H10A H 0.1986 -0.1158 0.3652 0.045 Uiso 1 1 calc R . .
C11 C 0.2522(4) -0.2125(3) 0.4857(3) 0.0446(9) Uani 1 1 d . . .
H11A H 0.2172 -0.1708 0.5364 0.053 Uiso 1 1 calc R . .
C12 C 0.3150(4) -0.3051(2) 0.5119(2) 0.0351(8) Uani 1 1 d . . .
H12A H 0.3222 -0.3265 0.5816 0.042 Uiso 1 1 calc R . .
C100 C -0.0557(4) 0.5702(3) 0.2411(4) 0.0608(12) Uani 1 1 d . . .
H10B H -0.1429 0.5347 0.2146 0.073 Uiso 1 1 calc R . .
Cl1 Cl 0.05914(16) 0.55966(14) 0.14866(13) 0.1017(5) Uani 1 1 d . . .
Cl2 Cl 0.01115(19) 0.51002(13) 0.35619(16) 0.1106(6) Uani 1 1 d . . .
Cl3 Cl -0.09056(12) 0.70006(8) 0.26465(8) 0.0570(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'
N N 0.0061 0.0033 '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'
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
N1 Fe1 N1 180.0 . 3 ?
N1 Fe1 N4 89.67(9) . 4 ?
N1 Fe1 N4 90.33(9) 3 4 ?
N1 Fe1 N4 90.33(9) . 2 ?
N1 Fe1 N4 89.67(9) 3 2 ?
N4 Fe1 N4 180.00(18) 4 2 ?
N1 Fe1 N3 90.10(9) . . ?
N1 Fe1 N3 89.90(9) 3 . ?
N4 Fe1 N3 88.20(9) 4 . ?
N4 Fe1 N3 91.80(9) 2 . ?
N1 Fe1 N3 89.90(9) . 3 ?
N1 Fe1 N3 90.10(9) 3 3 ?
N4 Fe1 N3 91.80(9) 4 3 ?
N4 Fe1 N3 88.20(9) 2 3 ?
N3 Fe1 N3 180.0 . 3 ?
C1 N1 Fe1 161.8(2) . . ?
N1 C1 Se1 177.0(3) . . ?
C3 N3 C7 116.7(3) . . ?
C3 N3 Fe1 122.79(19) . . ?
C7 N3 Fe1 120.5(2) . . ?
N3 C3 C4 124.2(3) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C9 122.8(3) . . ?
C3 C4 C9 120.0(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 C7 119.2(3) . . ?
N3 C7 C6 123.2(3) . . ?
C12 N4 C8 117.1(2) . . ?
C12 N4 Fe1 119.68(19) . 2_545 ?
C8 N4 Fe1 122.56(19) . 2_545 ?
N4 C8 C9 124.1(3) . . ?
C10 C9 C8 116.9(3) . . ?
C10 C9 C4 122.9(3) . . ?
C8 C9 C4 120.1(3) . . ?
C11 C10 C9 119.5(3) . . ?
C12 C11 C10 119.1(3) . . ?
N4 C12 C11 123.2(3) . . ?
Cl3 C100 Cl2 109.4(3) . . ?
Cl3 C100 Cl1 110.6(3) . . ?
Cl2 C100 Cl1 110.6(2) . . ?
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 N1 2.139(2) . ?
Fe1 N1 2.139(2) 3 ?
Fe1 N4 2.229(2) 4 ?
Fe1 N4 2.229(2) 2 ?
Fe1 N3 2.265(2) . ?
Fe1 N3 2.265(2) 3 ?
N1 C1 1.151(4) . ?
C1 Se1 1.792(3) . ?
N3 C3 1.340(4) . ?
N3 C7 1.341(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.385(4) . ?
C4 C9 1.482(4) . ?
C5 C6 1.374(5) . ?
C6 C7 1.382(5) . ?
N4 C12 1.334(4) . ?
N4 C8 1.343(4) . ?
N4 Fe1 2.229(2) 2_545 ?
C8 C9 1.388(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.367(4) . ?
C100 Cl3 1.740(4) . ?
C100 Cl2 1.757(5) . ?
C100 Cl1 1.758(5) . ?
