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#$Date: 2021-04-27 10:29:05 +0300 (Tue, 27 Apr 2021) $
#$Revision: 264573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562131.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_1562131
loop_
_publ_author_name
'Luo, Yang-Hui'
'Liu, Qing-Ling'
'Yang, Li-Jing'
'Ling, Yang'
'Wang, Wei'
'Sun, Bai-Wang'
_publ_section_title
;
 Ligand field and intermolecular interactions tuning the magnetic
 properties of spin-crossover Fe(II) polymer with 4,4′-bipyridine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              76
_journal_page_last               83
_journal_paper_doi               10.1016/j.jssc.2014.11.006
_journal_volume                  222
_journal_year                    2015
_chemical_formula_moiety         'C30 H26 Fe N6 O2, C10 H8 N2, 2(Cl O4), 8(O)'
_chemical_formula_sum            'C40 H34 Cl2 Fe N8 O18'
_chemical_formula_weight         1041.50
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 91.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.977(4)
_cell_length_b                   11.648(2)
_cell_length_c                   24.687(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5167.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25519
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.470
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.576
_refine_ls_shift/su_mean         0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3166
_refine_ls_wR_factor_ref         0.3518
_reflns_number_gt                3590
_reflns_number_total             5909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-222-76.cif
_cod_data_source_block           lyh
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1562131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 -0.07999(7) 0.2500 0.0359(4) Uani 1 2 d S . .
O1 O 0.1054(2) -0.0749(3) 0.28692(14) 0.0468(9) Uani 1 1 d . . .
H1 H 0.1290 -0.1318 0.2781 0.070 Uiso 1 1 calc R . .
N1 N 0.0000 0.1168(5) 0.2500 0.0420(14) Uani 1 2 d S . .
N2 N 0.0000 -0.2733(5) 0.2500 0.0446(14) Uani 1 2 d S . .
N3 N 0.0471(2) -0.0872(3) 0.16782(16) 0.0412(10) Uani 1 1 d . . .
N4 N 0.1186(3) -0.0238(5) -0.11241(19) 0.0608(13) Uani 1 1 d . . .
C1 C 0.0825(3) -0.0717(4) 0.05737(19) 0.0411(11) Uani 1 1 d . . .
C3 C 0.0000 0.4870(6) 0.2500 0.0512(19) Uani 1 2 d S . .
C4 C 0.0975(3) -0.0575(4) -0.0012(2) 0.0443(12) Uani 1 1 d . . .
C5 C 0.0345(3) -0.1538(5) 0.0765(2) 0.0517(14) Uani 1 1 d . . .
H5 H 0.0137 -0.2076 0.0527 0.062 Uiso 1 1 calc R . .
C7 C 0.0000 0.3590(6) 0.2500 0.0448(17) Uani 1 2 d S . .
C8 C -0.0632(3) 0.2963(4) 0.2369(2) 0.0490(13) Uani 1 1 d . . .
H8 H -0.1071 0.3341 0.2272 0.059 Uiso 1 1 calc R . .
C10 C -0.0615(3) 0.1784(4) 0.2380(2) 0.0457(12) Uani 1 1 d . . .
H10 H -0.1054 0.1390 0.2300 0.055 Uiso 1 1 calc R . .
C12 C 0.1165(4) -0.0014(5) 0.0971(2) 0.0559(15) Uani 1 1 d . . .
H12 H 0.1524 0.0518 0.0876 0.067 Uiso 1 1 calc R . .
C13 C 0.0170(3) -0.1570(5) 0.1309(2) 0.0505(13) Uani 1 1 d . . .
H13 H -0.0176 -0.2109 0.1421 0.061 Uiso 1 1 calc R . .
C15 C 0.0962(3) -0.0121(5) 0.1504(2) 0.0512(13) Uani 1 1 d . . .
H15 H 0.1186 0.0368 0.1757 0.061 Uiso 1 1 calc R . .
C18 C 0.0609(3) -0.3321(4) 0.2394(3) 0.0542(14) Uani 1 1 d . . .
H18 H 0.1041 -0.2916 0.2321 0.065 Uiso 1 1 calc R . .
C19 C 0.0768(4) -0.1066(6) -0.0946(2) 0.0674(18) Uani 1 1 d . . .
H19 H 0.0535 -0.1544 -0.1200 0.081 Uiso 1 1 calc R . .
C22 C 0.0647(4) -0.1280(5) -0.0397(2) 0.0596(16) Uani 1 1 d . . .
H22 H 0.0350 -0.1891 -0.0294 0.072 Uiso 1 1 calc R . .
C25 C 0.1507(5) 0.0434(8) -0.0745(3) 0.085(2) Uani 1 1 d . . .
H25 H 0.1804 0.1035 -0.0861 0.102 Uiso 1 1 calc R . .
C26 C 0.1428(4) 0.0294(7) -0.0191(2) 0.0702(19) Uani 1 1 d . . .
H26 H 0.1675 0.0777 0.0054 0.084 Uiso 1 1 calc R . .
C28 C 0.0637(3) 0.5486(5) 0.2388(3) 0.0578(16) Uani 1 1 d . . .
H28 H 0.1077 0.5108 0.2309 0.069 Uiso 1 1 calc R . .
N7 N 0.2495(6) 0.7797(10) 0.1425(3) 0.116(3) Uani 1 1 d . . .
C31 C 0.2121(6) 0.6819(8) 0.0639(4) 0.104(3) Uani 1 1 d . . .
H31 H 0.1849 0.6214 0.0489 0.125 Uiso 1 1 calc R . .
C32 C 0.2883(5) 0.8422(9) 0.0559(3) 0.096(3) Uani 1 1 d . . .
H32 H 0.3155 0.8949 0.0362 0.115 Uiso 1 1 calc R . .
C33 C 0.2510(4) 0.7572(6) 0.0300(3) 0.0709(19) Uani 1 1 d . . .
C35 C 0.2144(7) 0.6976(9) 0.1184(4) 0.105(3) Uani 1 1 d . . .
H35 H 0.1889 0.6455 0.1396 0.125 Uiso 1 1 calc R . .
C36 C 0.2862(7) 0.8506(14) 0.1099(5) 0.136(5) Uani 1 1 d . . .
H36 H 0.3124 0.9108 0.1262 0.164 Uiso 1 1 calc R . .
O2 O 0.1761(17) 0.284(2) 0.0712(7) 0.44(2) Uani 1 1 d . . .
O3 O 0.192(2) 0.233(2) 0.1788(9) 0.53(3) Uani 1 1 d D . .
O6 O 0.2649(3) 0.3612(8) 0.2522(3) 0.136(3) Uani 1 1 d . . .
O5 O 0.1687(17) 0.4155(18) 0.1323(10) 0.43(2) Uani 1 1 d . . .
O4 O 0.0815(8) 0.2779(12) 0.1183(7) 0.250(7) Uani 1 1 d . . .
O7 O 0.397(3) 0.100(3) 0.0987(12) 0.62(4) Uani 1 1 d . . .
O8 O 0.2592(19) 0.127(4) 0.214(3) 0.82(5) Uani 1 1 d . . .
O9 O 0.528(3) -0.058(4) 0.0830(7) 0.58(4) Uani 1 1 d . . .
Cl1 Cl 0.1553(7) 0.3080(9) 0.1233(5) 0.400(9) Uani 1 1 d 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'
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'
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'
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
O1 Fe1 O1 176.75(19) . 2
O1 Fe1 N3 92.09(15) . .
O1 Fe1 N3 88.03(15) 2 .
O1 Fe1 N3 88.03(15) . 2
O1 Fe1 N3 92.09(15) 2 2
N3 Fe1 N3 175.7(2) . 2
O1 Fe1 N2 91.62(10) . .
O1 Fe1 N2 91.62(10) 2 .
N3 Fe1 N2 87.84(10) . .
N3 Fe1 N2 87.84(10) 2 .
O1 Fe1 N1 88.38(10) . .
O1 Fe1 N1 88.38(10) 2 .
N3 Fe1 N1 92.16(10) . .
N3 Fe1 N1 92.16(10) 2 .
N2 Fe1 N1 180.0 . .
Fe1 O1 H1 109.5 . .
C10 N1 C10 115.4(6) 2 .
C10 N1 Fe1 122.3(3) 2 .
C10 N1 Fe1 122.3(3) . .
C18 N2 C18 117.7(6) . 2
C18 N2 Fe1 121.2(3) . .
C18 N2 Fe1 121.2(3) 2 .
C15 N3 C13 116.5(4) . .
C15 N3 Fe1 123.1(3) . .
C13 N3 Fe1 119.5(3) . .
C19 N4 C25 116.0(5) . .
C5 C1 C12 115.4(5) . .
C5 C1 C4 122.7(5) . .
C12 C1 C4 121.9(5) . .
C28 C3 C28 117.6(6) . 2
C28 C3 C7 121.2(3) . .
C28 C3 C7 121.2(3) 2 .
C22 C4 C26 117.4(5) . .
C22 C4 C1 121.4(5) . .
C26 C4 C1 121.1(5) . .
C13 C5 C1 120.7(5) . .
C13 C5 H5 119.7 . .
C1 C5 H5 119.6 . .
C8 C7 C8 116.1(6) . 2
C8 C7 C3 121.9(3) . .
C8 C7 C3 121.9(3) 2 .
C10 C8 C7 120.4(5) . .
C10 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
N1 C10 C8 123.8(5) . .
N1 C10 H10 118.1 . .
C8 C10 H10 118.1 . .
C15 C12 C1 119.5(5) . .
C15 C12 H12 120.3 . .
C1 C12 H12 120.2 . .
N3 C13 C5 123.3(5) . .
N3 C13 H13 118.4 . .
C5 C13 H13 118.3 . .
N3 C15 C12 124.4(5) . .
N3 C15 H15 117.8 . .
C12 C15 H15 117.8 . .
N2 C18 C28 123.3(5) . 1_545
N2 C18 H18 118.3 . .
C28 C18 H18 118.4 1_545 .
N4 C19 C22 124.2(6) . .
N4 C19 H19 117.9 . .
C22 C19 H19 117.9 . .
C4 C22 C19 119.2(6) . .
C4 C22 H22 120.4 . .
C19 C22 H22 120.4 . .
N4 C25 C26 124.5(7) . .
N4 C25 H25 117.8 . .
C26 C25 H25 117.8 . .
C25 C26 C4 118.6(6) . .
C25 C26 H26 120.7 . .
C4 C26 H26 120.7 . .
C18 C28 C3 119.1(5) 1_565 .
C18 C28 H28 120.4 1_565 .
C3 C28 H28 120.5 . .
C35 N7 C36 115.1(9) . .
C33 C31 C35 120.2(10) . .
C33 C31 H31 120.0 . .
C35 C31 H31 119.8 . .
C33 C32 C36 120.0(11) . .
C33 C32 H32 120.1 . .
C36 C32 H32 119.9 . .
C32 C33 C31 115.0(8) . .
C32 C33 C33 123.5(9) . 7_565
C31 C33 C33 121.4(10) . 7_565
N7 C35 C31 124.2(10) . .
N7 C35 H35 117.8 . .
C31 C35 H35 118.0 . .
N7 C36 C32 125.5(13) . .
N7 C36 H36 117.2 . .
C32 C36 H36 117.3 . .
O4 Cl1 O2 98.6(15) . .
O4 Cl1 O5 115.9(18) . .
O2 Cl1 O5 107.6(14) . .
O4 Cl1 O3 107.0(14) . .
O2 Cl1 O3 122(2) . .
O5 Cl1 O3 106.4(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.081(4) .
Fe1 O1 2.081(4) 2
Fe1 N3 2.221(4) .
Fe1 N3 2.221(4) 2
Fe1 N2 2.252(5) .
Fe1 N1 2.292(6) .
O1 H1 0.8201 .
N1 C10 1.345(6) 2
N1 C10 1.345(6) .
N2 C18 1.324(6) .
N2 C18 1.324(6) 2
N3 C15 1.323(7) .
N3 C13 1.325(6) .
N4 C19 1.306(9) .
N4 C25 1.339(9) .
C1 C5 1.380(7) .
C1 C12 1.404(7) .
C1 C4 1.487(7) .
C3 C28 1.386(7) .
C3 C28 1.386(7) 2
C3 C7 1.490(9) .
C4 C22 1.376(8) .
C4 C26 1.381(8) .
C5 C13 1.389(7) .
C5 H5 0.9300 .
C7 C8 1.382(6) .
C7 C8 1.382(6) 2
C8 C10 1.373(7) .
C8 H8 0.9300 .
C10 H10 0.9300 .
C12 C15 1.380(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 H15 0.9300 .
C18 C28 1.390(7) 1_545
C18 H18 0.9300 .
C19 C22 1.400(8) .
C19 H19 0.9300 .
C22 H22 0.9300 .
C25 C26 1.388(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C28 C18 1.390(7) 1_565
C28 H28 0.9300 .
N7 C35 1.283(14) .
N7 C36 1.339(16) .
C31 C33 1.410(11) .
C31 C35 1.356(13) .
C31 H31 0.9300 .
C32 C33 1.347(11) .
C32 C36 1.339(13) .
C32 H32 0.9300 .
C33 C33 1.489(13) 7_565
C35 H35 0.9300 .
C36 H36 0.9300 .
O2 Cl1 1.378(14) .
O3 Cl1 1.74(2) .
O5 Cl1 1.293(16) .
O4 Cl1 1.375(15) .
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
O1 Fe1 N1 C10 10.9(3) . . . 2
O1 Fe1 N1 C10 -169.1(3) 2 . . 2
N3 Fe1 N1 C10 -81.2(3) . . . 2
N3 Fe1 N1 C10 98.8(3) 2 . . 2
N2 Fe1 N1 C10 165(100) . . . 2
O1 Fe1 N1 C10 -169.1(3) . . . .
O1 Fe1 N1 C10 10.9(3) 2 . . .
N3 Fe1 N1 C10 98.8(3) . . . .
N3 Fe1 N1 C10 -81.2(3) 2 . . .
N2 Fe1 N1 C10 -15(100) . . . .
O1 Fe1 N2 C18 -39.3(3) . . . .
O1 Fe1 N2 C18 140.7(3) 2 . . .
N3 Fe1 N2 C18 52.7(3) . . . .
N3 Fe1 N2 C18 -127.3(3) 2 . . .
N1 Fe1 N2 C18 167(100) . . . .
O1 Fe1 N2 C18 140.7(3) . . . 2
O1 Fe1 N2 C18 -39.3(3) 2 . . 2
N3 Fe1 N2 C18 -127.3(3) . . . 2
N3 Fe1 N2 C18 52.7(3) 2 . . 2
N1 Fe1 N2 C18 -13(100) . . . 2
O1 Fe1 N3 C15 -53.0(4) . . . .
O1 Fe1 N3 C15 123.8(4) 2 . . .
N3 Fe1 N3 C15 -144.5(4) 2 . . .
N2 Fe1 N3 C15 -144.5(4) . . . .
N1 Fe1 N3 C15 35.5(4) . . . .
O1 Fe1 N3 C13 138.3(4) . . . .
O1 Fe1 N3 C13 -44.9(4) 2 . . .
N3 Fe1 N3 C13 46.8(4) 2 . . .
N2 Fe1 N3 C13 46.8(4) . . . .
N1 Fe1 N3 C13 -133.2(4) . . . .
C5 C1 C4 C22 -1.2(8) . . . .
C12 C1 C4 C22 179.0(6) . . . .
C5 C1 C4 C26 176.6(6) . . . .
C12 C1 C4 C26 -3.2(8) . . . .
C12 C1 C5 C13 5.8(8) . . . .
C4 C1 C5 C13 -174.0(5) . . . .
C28 C3 C7 C8 -150.5(4) . . . .
C28 C3 C7 C8 29.5(4) 2 . . .
C28 C3 C7 C8 29.5(4) . . . 2
C28 C3 C7 C8 -150.5(4) 2 . . 2
C8 C7 C8 C10 0.9(4) 2 . . .
C3 C7 C8 C10 -179.1(4) . . . .
C10 N1 C10 C8 1.0(4) 2 . . .
Fe1 N1 C10 C8 -179.0(4) . . . .
C7 C8 C10 N1 -1.9(8) . . . .
C5 C1 C12 C15 -5.0(8) . . . .
C4 C1 C12 C15 174.8(5) . . . .
C15 N3 C13 C5 -0.3(8) . . . .
Fe1 N3 C13 C5 169.2(4) . . . .
C1 C5 C13 N3 -3.4(9) . . . .
C13 N3 C15 C12 1.1(8) . . . .
Fe1 N3 C15 C12 -167.9(5) . . . .
C1 C12 C15 N3 1.6(10) . . . .
C18 N2 C18 C28 0.2(5) 2 . . 1_545
Fe1 N2 C18 C28 -179.8(5) . . . 1_545
C25 N4 C19 C22 -0.3(11) . . . .
C26 C4 C22 C19 -2.0(9) . . . .
C1 C4 C22 C19 175.9(6) . . . .
N4 C19 C22 C4 1.0(11) . . . .
C19 N4 C25 C26 0.6(12) . . . .
N4 C25 C26 C4 -1.6(13) . . . .
C22 C4 C26 C25 2.2(10) . . . .
C1 C4 C26 C25 -175.7(6) . . . .
C28 C3 C28 C18 0.2(4) 2 . . 1_565
C7 C3 C28 C18 -179.8(4) . . . 1_565
C36 C32 C33 C31 -0.4(13) . . . .
C36 C32 C33 C33 178.7(9) . . . 7_565
C35 C31 C33 C32 -0.3(12) . . . .
C35 C31 C33 C33 -179.5(9) . . . 7_565
C36 N7 C35 C31 -1.1(16) . . . .
C33 C31 C35 N7 1.1(16) . . . .
C35 N7 C36 C32 0.3(17) . . . .
C33 C32 C36 N7 0.4(18) . . . .
