#------------------------------------------------------------------------------
#$Date: 2019-10-24 03:55:57 +0300 (Thu, 24 Oct 2019) $
#$Revision: 219475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/14/7701424.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_7701424
loop_
_publ_author_name
'Lan, Wenlong'
'Valverde-Muñoz, Francisco Javier'
'Dou, Yong'
'Hao, Xiaoyun'
'Muñoz, Carmen'
'Zhou, Zhen'
'Liu, Hui'
'Liu, Qingyun'
'Real Cabezos, José Antonio A'
'Zhang, Daopeng'
_publ_section_title
;
 Thermal- and light-induced switchable one-dimensional rare looped-like
 spin crossover coordination polymer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03285A
_journal_year                    2019
_chemical_formula_moiety         'C38 H28 Fe N10 O4 Se2, 4(C3 H7 N O)'
_chemical_formula_sum            'C50 H56 Fe N14 O8 Se2'
_chemical_formula_weight         1194.86
_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
_audit_update_record
;
2019-02-19 deposited with the CCDC.    2019-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.119(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1307(14)
_cell_length_b                   14.3256(8)
_cell_length_c                   17.0759(11)
_cell_measurement_reflns_used    1892
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.104
_cell_measurement_theta_min      2.781
_cell_volume                     5421.9(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8997
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.615
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+37.0260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                3836
_reflns_number_total             4758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03285a2.cif
_cod_data_source_block           feselt
_cod_original_cell_volume        5421.9(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7701424
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
Fe1 Fe 0.0000 -0.10319(6) 0.2500 0.0131(2) Uani 1 2 d S
Se1 Se 0.03334(2) -0.15237(4) 0.55289(3) 0.03033(19) Uani 1 1 d .
O1 O 0.25905(15) 0.1600(2) 0.3142(2) 0.0284(8) Uani 1 1 d .
O2 O 0.26834(14) 0.6198(2) 0.4686(2) 0.0250(8) Uani 1 1 d .
O3 O 0.12480(16) 0.5506(3) 0.6932(3) 0.0424(11) Uani 1 1 d .
O4 O 0.15135(18) 0.3417(3) 0.4518(3) 0.0390(10) Uani 1 1 d .
N1 N 0.01400(15) -0.1074(3) 0.3730(3) 0.0173(8) Uani 1 1 d .
N2 N 0.06335(16) -0.0032(3) 0.2840(2) 0.0155(8) Uani 1 1 d .
N3 N 0.19226(17) 0.2121(3) 0.3601(3) 0.0202(9) Uani 1 1 d .
H3A H 0.1856 0.2574 0.3873 0.024 Uiso 1 1 calc R
N4 N 0.18893(16) 0.5804(3) 0.3347(2) 0.0186(8) Uani 1 1 d .
H4 H 0.1767 0.5380 0.2943 0.022 Uiso 1 1 calc R
N5 N 0.06353(16) 0.7968(3) 0.2795(2) 0.0163(8) Uani 1 1 d .
N6 N 0.18118(18) 0.6387(3) 0.6488(3) 0.0271(10) Uani 1 1 d .
N7 N 0.0839(2) 0.4506(4) 0.4468(5) 0.0620(18) Uani 1 1 d .
C1 C 0.02160(18) -0.1246(3) 0.4435(3) 0.0169(10) Uani 1 1 d .
C2 C 0.0679(2) 0.0650(3) 0.3411(3) 0.0207(10) Uani 1 1 d .
H2 H 0.0410 0.0646 0.3642 0.025 Uiso 1 1 calc R
C3 C 0.1098(2) 0.1348(3) 0.3670(3) 0.0219(11) Uani 1 1 d .
H3 H 0.1107 0.1802 0.4065 0.026 Uiso 1 1 calc R
C4 C 0.1514(2) 0.1382(3) 0.3341(3) 0.0171(10) Uani 1 1 d .
C5 C 0.1467(2) 0.0684(3) 0.2740(3) 0.0208(10) Uani 1 1 d .
H5 H 0.1728 0.0675 0.2494 0.025 Uiso 1 1 calc R
C6 C 0.10307(19) 0.0011(3) 0.2519(3) 0.0182(10) Uani 1 1 d .
H6 H 0.1007 -0.0449 0.2119 0.022 Uiso 1 1 calc R
C7 C 0.2422(2) 0.2210(3) 0.3471(3) 0.0206(10) Uani 1 1 d .
C8 C 0.2735(2) 0.3136(3) 0.3737(3) 0.0171(10) Uani 1 1 d .
C9 C 0.2446(2) 0.3943(3) 0.3778(3) 0.0177(10) Uani 1 1 d .
H9 H 0.2043 0.3919 0.3645 0.021 Uiso 1 1 calc R
C10 C 0.27536(19) 0.4785(3) 0.4017(3) 0.0173(10) Uani 1 1 d .
C11 C 0.3359(2) 0.4817(3) 0.4234(3) 0.0203(10) Uani 1 1 d .
H11 H 0.3572 0.5375 0.4421 0.024 Uiso 1 1 calc R
C12 C 0.3644(2) 0.4021(4) 0.4172(3) 0.0223(11) Uani 1 1 d .
H12 H 0.4047 0.4047 0.4304 0.027 Uiso 1 1 calc R
C13 C 0.3336(2) 0.3181(3) 0.3916(3) 0.0212(10) Uani 1 1 d .
H13 H 0.3529 0.2650 0.3863 0.025 Uiso 1 1 calc R
C14 C 0.24483(19) 0.5660(3) 0.4064(3) 0.0186(10) Uani 1 1 d .
C15 C 0.14971(19) 0.6545(3) 0.3191(3) 0.0178(10) Uani 1 1 d .
C16 C 0.16041(19) 0.7304(3) 0.3757(3) 0.0178(10) Uani 1 1 d .
H16 H 0.1967 0.7354 0.4279 0.021 Uiso 1 1 calc R
C17 C 0.11685(19) 0.7976(3) 0.3536(3) 0.0166(9) Uani 1 1 d .
H17 H 0.1248 0.8472 0.3927 0.020 Uiso 1 1 calc R
C18 C 0.0540(2) 0.7239(3) 0.2242(3) 0.0179(10) Uani 1 1 d .
H18 H 0.0178 0.7216 0.1717 0.022 Uiso 1 1 calc R
C19 C 0.09465(19) 0.6532(3) 0.2412(3) 0.0191(10) Uani 1 1 d .
H19 H 0.0856 0.6045 0.2009 0.023 Uiso 1 1 calc R
C20 C 0.1909(2) 0.7285(4) 0.6192(4) 0.0333(13) Uani 1 1 d .
H20A H 0.1584 0.7699 0.6104 0.050 Uiso 1 1 calc R
H20B H 0.1922 0.7212 0.5642 0.050 Uiso 1 1 calc R
H20C H 0.2284 0.7543 0.6632 0.050 Uiso 1 1 calc R
C21 C 0.2258(3) 0.5668(4) 0.6631(4) 0.0410(14) Uani 1 1 d .
H21A H 0.2627 0.5812 0.7155 0.062 Uiso 1 1 calc R
H21B H 0.2332 0.5645 0.6128 0.062 Uiso 1 1 calc R
H21C H 0.2110 0.5074 0.6703 0.062 Uiso 1 1 calc R
C22 C 0.1357(2) 0.6243(4) 0.6659(4) 0.0335(13) Uani 1 1 d .
H22 H 0.1096 0.6741 0.6565 0.040 Uiso 1 1 calc R
C23 C 0.0511(9) 0.3931(13) 0.4746(17) 0.249(12) Uani 1 1 d .
H23A H 0.0097 0.4126 0.4464 0.374 Uiso 1 1 calc R
H23B H 0.0675 0.3976 0.5378 0.374 Uiso 1 1 calc R
H23C H 0.0536 0.3296 0.4585 0.374 Uiso 1 1 calc R
C24 C 0.0613(5) 0.5451(7) 0.4342(6) 0.096(3) Uani 1 1 d .
H24A H 0.0805 0.5818 0.4076 0.144 Uiso 1 1 calc R
H24B H 0.0699 0.5715 0.4906 0.144 Uiso 1 1 calc R
H24C H 0.0185 0.5448 0.3960 0.144 Uiso 1 1 calc R
C25 C 0.1296(4) 0.4152(7) 0.4504(7) 0.093(3) Uani 1 1 d .
H25 H 0.1559 0.4621 0.4528 0.111 Uiso 1 1 calc R
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'
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
N1 Fe1 N1 176.5(2) . 2
N1 Fe1 N2 89.69(15) . .
N1 Fe1 N2 92.83(15) 2 .
N1 Fe1 N2 92.83(15) . 2
N1 Fe1 N2 89.69(15) 2 2
N2 Fe1 N2 89.3(2) . 2
N1 Fe1 N5 88.09(15) . 2_545
N1 Fe1 N5 89.40(15) 2 2_545
N2 Fe1 N5 177.75(15) . 2_545
N2 Fe1 N5 90.46(14) 2 2_545
N1 Fe1 N5 89.40(15) . 1_545
N1 Fe1 N5 88.09(15) 2 1_545
N2 Fe1 N5 90.46(14) . 1_545
N2 Fe1 N5 177.75(15) 2 1_545
N5 Fe1 N5 89.9(2) 2_545 1_545
C1 N1 Fe1 169.5(4) . .
C2 N2 C6 115.8(4) . .
C2 N2 Fe1 120.8(3) . .
C6 N2 Fe1 123.5(3) . .
C7 N3 C4 127.6(4) . .
C7 N3 H3A 116.2 . .
C4 N3 H3A 116.2 . .
C14 N4 C15 128.4(4) . .
C14 N4 H4 115.8 . .
C15 N4 H4 115.8 . .
C17 N5 C18 115.8(4) . .
C17 N5 Fe1 123.3(3) . 1_565
C18 N5 Fe1 121.0(3) . 1_565
C22 N6 C20 121.4(5) . .
C22 N6 C21 122.1(5) . .
C20 N6 C21 116.4(4) . .
C25 N7 C23 115.3(10) . .
C25 N7 C24 133.3(8) . .
C23 N7 C24 110.4(9) . .
N1 C1 Se1 179.5(5) . .
N2 C2 C3 123.8(4) . .
N2 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
N3 C4 C5 124.8(4) . .
N3 C4 C3 118.4(4) . .
C5 C4 C3 116.7(4) . .
C6 C5 C4 118.9(4) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
N2 C6 C5 124.7(4) . .
N2 C6 H6 117.7 . .
C5 C6 H6 117.7 . .
O1 C7 N3 123.2(4) . .
O1 C7 C8 121.8(4) . .
N3 C7 C8 114.9(4) . .
C9 C8 C13 119.3(4) . .
C9 C8 C7 122.8(4) . .
C13 C8 C7 117.9(4) . .
C8 C9 C10 120.6(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 119.8(4) . .
C9 C10 C14 121.2(4) . .
C11 C10 C14 119.0(4) . .
C12 C11 C10 119.7(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.7(4) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C8 119.8(4) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
O2 C14 N4 123.6(4) . .
O2 C14 C10 121.9(4) . .
N4 C14 C10 114.5(4) . .
N4 C15 C16 125.2(4) . .
N4 C15 C19 117.9(4) . .
C16 C15 C19 116.8(4) . .
C17 C16 C15 119.3(4) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
N5 C17 C16 124.5(4) . .
N5 C17 H17 117.7 . .
C16 C17 H17 117.7 . .
N5 C18 C19 123.8(4) . .
N5 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C18 C19 C15 119.8(4) . .
C18 C19 H19 120.1 . .
C15 C19 H19 120.1 . .
N6 C20 H20A 109.5 . .
N6 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N6 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N6 C21 H21A 109.5 . .
N6 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N6 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O3 C22 N6 125.7(5) . .
O3 C22 H22 117.1 . .
N6 C22 H22 117.1 . .
N7 C23 H23A 109.5 . .
N7 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N7 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N7 C24 H24A 109.5 . .
N7 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N7 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O4 C25 N7 141.2(9) . .
O4 C25 H25 109.4 . .
N7 C25 H25 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.960(4) .
Fe1 N1 1.960(4) 2
Fe1 N2 2.013(4) .
Fe1 N2 2.013(4) 2
Fe1 N5 2.024(4) 2_545
Fe1 N5 2.024(4) 1_545
Se1 C1 1.793(5) .
O1 C7 1.218(6) .
O2 C14 1.217(6) .
O3 C22 1.236(6) .
O4 C25 1.181(9) .
N1 C1 1.153(6) .
N2 C2 1.346(6) .
N2 C6 1.348(5) .
N3 C7 1.379(6) .
N3 C4 1.394(6) .
N3 H3A 0.8600 .
N4 C14 1.376(6) .
N4 C15 1.385(6) .
N4 H4 0.8600 .
N5 C17 1.341(6) .
N5 C18 1.351(6) .
N5 Fe1 2.024(4) 1_565
N6 C22 1.323(7) .
N6 C20 1.446(6) .
N6 C21 1.456(7) .
N7 C25 1.230(9) .
N7 C23 1.398(14) .
N7 C24 1.445(10) .
C2 C3 1.365(7) .
C2 H2 0.9300 .
C3 C4 1.401(6) .
C3 H3 0.9300 .
C4 C5 1.398(7) .
C5 C6 1.374(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.498(7) .
C8 C9 1.384(6) .
C8 C13 1.394(6) .
C9 C10 1.387(6) .
C9 H9 0.9300 .
C10 C11 1.387(6) .
C10 C14 1.491(6) .
C11 C12 1.377(7) .
C11 H11 0.9300 .
C12 C13 1.384(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.394(6) .
C15 C19 1.397(6) .
C16 C17 1.371(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.369(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25 0.9300 .
