#------------------------------------------------------------------------------
#$Date: 2021-01-27 18:26:15 +0200 (Wed, 27 Jan 2021) $
#$Revision: 261270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242190.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_7242190
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 Br6 Fe N6 Se2'
_chemical_formula_weight         1083.67
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 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                 127.456(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7183(10)
_cell_length_b                   11.0655(6)
_cell_length_c                   11.7733(7)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.53
_cell_volume                     1728.96(18)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.769
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8375
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         33.45
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    9.499
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0625
_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)+(0.0802P)²+7.8544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                1799
_reflns_number_total             2719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05352c.txt
_cod_data_source_block           4.2CHBr3
_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.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1728.95(17)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7242190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 1.0000 0.0000 0.0285(3) Uani 1 4 d S . .
Se1 Se 0.35961(5) 1.0000 0.43738(7) 0.0585(3) Uani 1 2 d S . .
N1 N -0.0564(2) 0.8579(3) 0.0697(4) 0.0389(8) Uani 1 1 d . . .
N2 N 0.1418(3) 1.0000 0.2071(5) 0.0373(10) Uani 1 2 d S . .
C4 C -0.1947(3) 0.7575(4) 0.0423(4) 0.0406(9) Uani 1 1 d . . .
C5 C -0.1549(3) 0.8378(4) -0.0005(4) 0.0381(9) Uani 1 1 d . A .
H5 H -0.2007 0.8821 -0.0860 0.046 Uiso 1 1 calc R . .
C1A C 0.007(3) 0.780(4) 0.189(5) 0.057(6) Uani 0.45(8) 1 d PU A 1
H1A H 0.0775 0.7956 0.2506 0.069 Uiso 0.45(8) 1 calc PR A 1
C3A C -0.123(3) 0.679(4) 0.153(5) 0.070(9) Uani 0.45(8) 1 d PU A 1
H3A H -0.1453 0.6150 0.1812 0.084 Uiso 0.45(8) 1 calc PR A 1
C2A C -0.024(3) 0.691(4) 0.218(5) 0.073(8) Uani 0.45(8) 1 d PU A 1
H2A H 0.0220 0.6332 0.2863 0.088 Uiso 0.45(8) 1 calc PR A 1
C1B C 0.005(3) 0.804(4) 0.183(5) 0.071(9) Uani 0.55(8) 1 d PU A 2
H1B H 0.0745 0.8114 0.2258 0.085 Uiso 0.55(8) 1 calc PR A 2
C2B C -0.027(2) 0.730(4) 0.253(4) 0.096(11) Uani 0.55(8) 1 d PU A 2
H2B H 0.0210 0.6964 0.3460 0.115 Uiso 0.55(8) 1 calc PR A 2
C3B C -0.131(2) 0.710(4) 0.177(4) 0.080(10) Uani 0.55(8) 1 d PU A 2
H3B H -0.1559 0.6648 0.2174 0.096 Uiso 0.55(8) 1 calc PR A 2
Br1A Br 0.8643(6) 0.5000 0.8717(7) 0.1343(19) Uani 0.542(9) 2 d SP B 3
Br2A Br 0.70778(17) 0.6674(3) 0.6126(2) 0.1168(13) Uani 0.542(9) 1 d P B 3
Br1B Br 0.8497(14) 0.5000 0.8363(15) 0.261(7) Uani 0.458(9) 2 d SP B 4
Br2B Br 0.6561(14) 0.6001(13) 0.5831(11) 0.365(7) Uani 0.458(9) 1 d P . 4
C6 C 0.2265(4) 1.0000 0.3008(6) 0.0335(11) Uani 1 2 d S A .
C7 C 0.7628(14) 0.5000 0.6607(17) 0.128(5) Uani 1 2 d S . .
H7 H 0.8062 0.5000 0.6287 0.154 Uiso 1 2 calc SR B 3
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N2 Fe1 N2 180.000(1) 5_575 . ?
N2 Fe1 N1 89.77(13) 5_575 6_575 ?
N2 Fe1 N1 90.23(13) . 6_575 ?
N2 Fe1 N1 90.23(13) 5_575 5_575 ?
N2 Fe1 N1 89.77(13) . 5_575 ?
N1 Fe1 N1 90.32(18) 6_575 5_575 ?
N2 Fe1 N1 90.23(13) 5_575 2 ?
N2 Fe1 N1 89.77(13) . 2 ?
N1 Fe1 N1 179.999(1) 6_575 2 ?
N1 Fe1 N1 89.68(19) 5_575 2 ?
N2 Fe1 N1 89.77(13) 5_575 . ?
N2 Fe1 N1 90.23(13) . . ?
N1 Fe1 N1 89.68(19) 6_575 . ?
N1 Fe1 N1 180.0 5_575 . ?
N1 Fe1 N1 90.33(18) 2 . ?
C1B N1 C5 119.4(12) . . ?
C5 N1 C1A 114.0(14) . . ?
C1B N1 Fe1 118.5(11) . . ?
C5 N1 Fe1 121.8(3) . . ?
C1A N1 Fe1 124.2(14) . . ?
C6 N2 Fe1 164.2(5) . . ?
C3B C4 C5 117.5(12) . . ?
C5 C4 C3A 114.1(14) . . ?
C3B C4 C4 120.9(14) . 7_465 ?
C5 C4 C4 120.6(4) . 7_465 ?
C3A C4 C4 124.3(14) . 7_465 ?
N1 C5 C4 124.6(4) . . ?
C2A C1A N1 124(3) . . ?
C2A C3A C4 122(3) . . ?
C1A C2A C3A 120(3) . . ?
N1 C1B C2B 122(3) . . ?
C3B C2B C1B 117(3) . . ?
C4 C3B C2B 118(3) . . ?
C7 Br2B Br2B 52.2(8) . 6_565 ?
N2 C6 Se1 176.1(5) . . ?
Br1B C7 Br2B 118.6(9) . 6_565 ?
Br1B C7 Br2B 118.6(9) . . ?
Br2B C7 Br2B 75.7(16) 6_565 . ?
Br2B C7 Br1A 117.6(7) 6_565 . ?
Br2B C7 Br1A 117.6(7) . . ?
Br1B C7 Br2A 105.0(5) . . ?
Br2B C7 Br2A 106.4(11) 6_565 . ?
Br1A C7 Br2A 104.6(4) . . ?
Br1B C7 Br2A 105.0(5) . 6_565 ?
Br2B C7 Br2A 106.4(11) . 6_565 ?
Br1A C7 Br2A 104.6(4) . 6_565 ?
Br2A C7 Br2A 136.9(10) . 6_565 ?
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 N2 2.130(5) 5_575 ?
Fe1 N2 2.130(5) . ?
Fe1 N1 2.231(3) 6_575 ?
Fe1 N1 2.231(3) 5_575 ?
Fe1 N1 2.231(3) 2 ?
Fe1 N1 2.231(3) . ?
Se1 C6 1.785(5) . ?
N1 C1B 1.23(4) . ?
N1 C5 1.338(4) . ?
N1 C1A 1.43(4) . ?
N2 C6 1.150(7) . ?
C4 C3B 1.37(4) . ?
C4 C5 1.376(5) . ?
C4 C3A 1.41(3) . ?
C4 C4 1.484(7) 7_465 ?
C1A C2A 1.25(4) . ?
C3A C2A 1.34(5) . ?
C1B C2B 1.48(5) . ?
C2B C3B 1.41(3) . ?
Br1A C7 1.981(17) . ?
Br2A C7 1.991(7) . ?
Br1B C7 1.65(2) . ?
Br2B C7 1.806(16) . ?
Br2B Br2B 2.21(3) 6_565 ?
C7 Br2B 1.806(16) 6_565 ?
C7 Br2A 1.991(7) 6_565 ?
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
N2 Fe1 N1 C1B 167(3) 5_575 . . . ?
N2 Fe1 N1 C1B -13(3) . . . . ?
N1 Fe1 N1 C1B -103(3) 6_575 . . . ?
N1 Fe1 N1 C1B -106(10) 5_575 . . . ?
N1 Fe1 N1 C1B 77(3) 2 . . . ?
N2 Fe1 N1 C5 -19.7(3) 5_575 . . . ?
N2 Fe1 N1 C5 160.3(3) . . . . ?
N1 Fe1 N1 C5 70.1(4) 6_575 . . . ?
N1 Fe1 N1 C5 67(5) 5_575 . . . ?
N1 Fe1 N1 C5 -109.9(4) 2 . . . ?
N2 Fe1 N1 C1A 159(3) 5_575 . . . ?
N2 Fe1 N1 C1A -21(3) . . . . ?
N1 Fe1 N1 C1A -111(3) 6_575 . . . ?
N1 Fe1 N1 C1A -114(9) 5_575 . . . ?
N1 Fe1 N1 C1A 69(3) 2 . . . ?
N2 Fe1 N2 C6 0.00(15) 5_575 . . . ?
N1 Fe1 N2 C6 -135.16(9) 6_575 . . . ?
N1 Fe1 N2 C6 -44.84(9) 5_575 . . . ?
N1 Fe1 N2 C6 44.84(9) 2 . . . ?
N1 Fe1 N2 C6 135.16(9) . . . . ?
C1B N1 C5 C4 -2(3) . . . . ?
C1A N1 C5 C4 6(3) . . . . ?
Fe1 N1 C5 C4 -175.4(4) . . . . ?
C3B C4 C5 N1 11(3) . . . . ?
C3A C4 C5 N1 -12(3) . . . . ?
C4 C4 C5 N1 179.4(5) 7_465 . . . ?
C1B N1 C1A C2A 138(30) . . . . ?
C5 N1 C1A C2A 8(6) . . . . ?
Fe1 N1 C1A C2A -171(4) . . . . ?
C3B C4 C3A C2A -98(8) . . . . ?
C5 C4 C3A C2A 7(4) . . . . ?
C4 C4 C3A C2A 175(2) 7_465 . . . ?
N1 C1A C2A C3A -13(7) . . . . ?
C4 C3A C2A C1A 5(6) . . . . ?
C5 N1 C1B C2B -8(6) . . . . ?
C1A N1 C1B C2B -60(23) . . . . ?
Fe1 N1 C1B C2B 166(3) . . . . ?
N1 C1B C2B C3B 8(6) . . . . ?
C5 C4 C3B C2B -10(4) . . . . ?
C3A C4 C3B C2B 76(7) . . . . ?
C4 C4 C3B C2B -178(2) 7_465 . . . ?
C1B C2B C3B C4 2(4) . . . . ?
Fe1 N2 C6 Se1 0.001(8) . . . . ?
Br2B Br2B C7 Br1B -115.1(11) 6_565 . . . ?
Br2B Br2B C7 Br1A -113.9(9) 6_565 . . . ?
Br2B Br2B C7 Br2A 174.7(5) 6_565 . . . ?
Br2B Br2B C7 Br2A 2.8(3) 6_565 . . 6_565 ?
