#------------------------------------------------------------------------------
#$Date: 2019-10-24 03:55:57 +0300 (Thu, 24 Oct 2019) $
#$Revision: 219475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/14/7701422.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_7701422
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 S2, 4(C3 H7 N O)'
_chemical_formula_sum            'C50 H56 Fe N14 O8 S2'
_chemical_formula_weight         1101.06
_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                 118.455(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3667(12)
_cell_length_b                   14.6482(5)
_cell_length_c                   17.1303(9)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.102
_cell_measurement_theta_min      2.652
_cell_volume                     5596.2(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9718
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0783
_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)+(0.1180P)²+15.5176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                3116
_reflns_number_total             4860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03285a2.cif
_cod_data_source_block           FeSRT
_cod_original_cell_volume        5596.2(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7701422
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 0.5000 1.39798(7) 0.2500 0.0382(4) Uani 1 2 d S
S1 S 0.46852(11) 1.3395(2) -0.04834(17) 0.1071(11) Uani 1 1 d .
O1 O 0.3738(3) 0.9502(4) 0.3085(4) 0.096(2) Uani 1 1 d .
O2 O 0.2364(2) 0.6637(3) 0.1794(4) 0.0704(15) Uani 1 1 d .
O3 O 0.2280(2) 1.1168(3) 0.0326(3) 0.0633(14) Uani 1 1 d .
O4 O 0.6488(3) 0.8473(4) 0.4415(4) 0.0900(18) Uani 1 1 d DU
N1 N 0.4839(2) 1.3924(4) 0.1167(4) 0.0509(14) Uani 1 1 d .
N2 N 0.4310(2) 1.2895(3) 0.2197(3) 0.0439(13) Uani 1 1 d .
N3 N 0.3073(2) 1.0760(3) 0.1635(3) 0.0460(13) Uani 1 1 d .
H3A H 0.3199 1.0339 0.2034 0.055 Uiso 1 1 calc R
N4 N 0.3041(2) 0.7167(3) 0.1393(4) 0.0476(13) Uani 1 1 d .
H4 H 0.3118 0.7624 0.1148 0.057 Uiso 1 1 calc R
N5 N 0.4308(2) 0.5049(3) 0.2124(3) 0.0434(13) Uani 1 1 d .
N6 N 0.3209(3) 0.8594(4) 0.3542(4) 0.0715(18) Uani 1 1 d .
N7 N 0.5763(5) 0.9445(8) 0.4289(6) 0.139(3) Uani 1 1 d DU
C1 C 0.4773(3) 1.3698(4) 0.0483(5) 0.0494(16) Uani 1 1 d .
C2 C 0.3790(3) 1.2888(4) 0.1435(4) 0.0456(15) Uani 1 1 d .
H2 H 0.3713 1.3364 0.1036 0.055 Uiso 1 1 calc R
C3 C 0.3363(3) 1.2215(4) 0.1212(4) 0.0456(15) Uani 1 1 d .
H3 H 0.3010 1.2242 0.0675 0.055 Uiso 1 1 calc R
C4 C 0.3463(3) 1.1500(4) 0.1791(4) 0.0406(14) Uani 1 1 d .
C5 C 0.4002(3) 1.1506(4) 0.2592(4) 0.0522(17) Uani 1 1 d .
H5 H 0.4088 1.1042 0.3006 0.063 Uiso 1 1 calc R
C6 C 0.4398(3) 1.2201(4) 0.2756(4) 0.0530(18) Uani 1 1 d .
H6 H 0.4753 1.2194 0.3291 0.064 Uiso 1 1 calc R
C7 C 0.2520(3) 1.0629(4) 0.0933(4) 0.0409(14) Uani 1 1 d .
C8 C 0.2216(3) 0.9770(4) 0.0977(4) 0.0422(15) Uani 1 1 d .
C9 C 0.2521(3) 0.8940(4) 0.1211(4) 0.0414(14) Uani 1 1 d .
H9 H 0.2922 0.8917 0.1346 0.050 Uiso 1 1 calc R
C10 C 0.2233(3) 0.8152(4) 0.1244(4) 0.0412(14) Uani 1 1 d .
C11 C 0.1643(3) 0.8202(4) 0.1071(4) 0.0501(16) Uani 1 1 d .
H11 H 0.1453 0.7682 0.1127 0.060 Uiso 1 1 calc R
C12 C 0.1336(3) 0.9016(5) 0.0818(5) 0.0537(17) Uani 1 1 d .
H12 H 0.0934 0.9036 0.0679 0.064 Uiso 1 1 calc R
C13 C 0.1616(3) 0.9800(4) 0.0769(4) 0.0479(16) Uani 1 1 d .
H13 H 0.1405 1.0347 0.0597 0.057 Uiso 1 1 calc R
C14 C 0.2544(3) 0.7244(4) 0.1499(5) 0.0498(16) Uani 1 1 d .
C15 C 0.3447(3) 0.6424(4) 0.1640(4) 0.0424(15) Uani 1 1 d .
C16 C 0.3486(3) 0.5735(4) 0.2224(5) 0.0522(17) Uani 1 1 d .
H16 H 0.3227 0.5720 0.2467 0.063 Uiso 1 1 calc R
C17 C 0.3915(3) 0.5083(4) 0.2430(5) 0.0506(17) Uani 1 1 d .
H17 H 0.3935 0.4623 0.2817 0.061 Uiso 1 1 calc R
C18 C 0.4266(3) 0.5716(4) 0.1573(5) 0.0532(17) Uani 1 1 d .
H18 H 0.4534 0.5715 0.1345 0.064 Uiso 1 1 calc R
C19 C 0.3852(3) 0.6406(4) 0.1320(5) 0.0540(18) Uani 1 1 d .
H19 H 0.3845 0.6859 0.0935 0.065 Uiso 1 1 calc R
C20 C 0.2786(5) 0.9288(8) 0.3450(8) 0.117(4) Uani 1 1 d .
H20A H 0.2928 0.9869 0.3368 0.175 Uiso 1 1 calc R
H20B H 0.2741 0.9305 0.3975 0.175 Uiso 1 1 calc R
H20C H 0.2406 0.9155 0.2944 0.175 Uiso 1 1 calc R
C21 C 0.3647(4) 0.8762(5) 0.3345(6) 0.073(2) Uani 1 1 d .
H21 H 0.3905 0.8284 0.3407 0.087 Uiso 1 1 calc R
C22 C 0.3139(5) 0.7693(7) 0.3809(7) 0.100(3) Uani 1 1 d .
H22A H 0.3462 0.7313 0.3860 0.150 Uiso 1 1 calc R
H22B H 0.2765 0.7440 0.3373 0.150 Uiso 1 1 calc R
H22C H 0.3144 0.7723 0.4373 0.150 Uiso 1 1 calc R
C23 C 0.5362(10) 0.8850(14) 0.424(2) 0.361(8) Uani 1 1 d DU
H23A H 0.5313 0.8388 0.3811 0.541 Uiso 1 1 calc R
H23B H 0.4986 0.9154 0.4059 0.541 Uiso 1 1 calc RD
H23C H 0.5493 0.8572 0.4809 0.541 Uiso 1 1 calc R
C24 C 0.5523(7) 1.0313(12) 0.4244(11) 0.195(6) Uani 1 1 d DU
H24A H 0.5438 1.0392 0.4729 0.292 Uiso 1 1 calc RD
H24B H 0.5160 1.0377 0.3692 0.292 Uiso 1 1 calc R
H24C H 0.5807 1.0766 0.4279 0.292 Uiso 1 1 calc R
C25 C 0.6234(7) 0.9070(12) 0.4363(5) 0.164(5) Uani 1 1 d DU
H25 H 0.6477 0.9553 0.4379 0.197 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'
S S 0.1246 0.1234 '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 175.6(3) . 2_655
N1 Fe1 N5 93.4(2) . 2_665
N1 Fe1 N5 89.7(2) 2_655 2_665
N1 Fe1 N5 89.7(2) . 1_565
N1 Fe1 N5 93.4(2) 2_655 1_565
N5 Fe1 N5 89.6(2) 2_665 1_565
N1 Fe1 N2 89.7(2) . .
N1 Fe1 N2 87.16(19) 2_655 .
N5 Fe1 N2 176.86(19) 2_665 .
N5 Fe1 N2 90.63(17) 1_565 .
N1 Fe1 N2 87.16(19) . 2_655
N1 Fe1 N2 89.7(2) 2_655 2_655
N5 Fe1 N2 90.63(17) 2_665 2_655
N5 Fe1 N2 176.86(19) 1_565 2_655
N2 Fe1 N2 89.3(2) . 2_655
C1 N1 Fe1 165.4(5) . .
C6 N2 C2 116.1(5) . .
C6 N2 Fe1 121.9(4) . .
C2 N2 Fe1 122.0(4) . .
C7 N3 C4 127.8(5) . .
C7 N3 H3A 116.1 . .
C4 N3 H3A 116.1 . .
C14 N4 C15 127.7(5) . .
C14 N4 H4 116.2 . .
C15 N4 H4 116.2 . .
C18 N5 C17 115.6(5) . .
C18 N5 Fe1 120.8(4) . 1_545
C17 N5 Fe1 123.5(4) . 1_545
C21 N6 C20 120.9(8) . .
C21 N6 C22 119.7(7) . .
C20 N6 C22 119.3(9) . .
C25 N7 C23 112.6(16) . .
C25 N7 C24 140.1(15) . .
C23 N7 C24 107.3(15) . .
N1 C1 S1 179.0(7) . .
N2 C2 C3 123.6(5) . .
N2 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
C2 C3 C4 119.6(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 117.3(5) . .
C3 C4 N3 125.3(5) . .
C5 C4 N3 117.4(5) . .
C6 C5 C4 119.0(6) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
N2 C6 C5 124.3(6) . .
N2 C6 H6 117.8 . .
C5 C6 H6 117.8 . .
O3 C7 N3 123.6(5) . .
O3 C7 C8 122.0(5) . .
N3 C7 C8 114.4(5) . .
C13 C8 C9 119.4(6) . .
C13 C8 C7 119.3(5) . .
C9 C8 C7 121.2(5) . .
C10 C9 C8 120.6(6) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 119.1(5) . .
C9 C10 C14 122.5(5) . .
C11 C10 C14 118.3(5) . .
C12 C11 C10 120.3(6) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 120.8(6) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C8 119.6(6) . .
C12 C13 H13 120.2 . .
C8 C13 H13 120.2 . .
O2 C14 N4 123.5(6) . .
O2 C14 C10 121.3(6) . .
N4 C14 C10 115.2(5) . .
C19 C15 C16 117.5(6) . .
C19 C15 N4 118.1(5) . .
C16 C15 N4 124.3(6) . .
C17 C16 C15 118.0(6) . .
C17 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
N5 C17 C16 125.5(6) . .
N5 C17 H17 117.3 . .
C16 C17 H17 117.3 . .
N5 C18 C19 123.8(6) . .
N5 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C18 C19 C15 119.6(6) . .
C18 C19 H19 120.2 . .
C15 C19 H19 120.2 . .
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 . .
O1 C21 N6 125.3(8) . .
O1 C21 H21 117.3 . .
N6 C21 H21 117.3 . .
N6 C22 H22A 109.5 . .
N6 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N6 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
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 150.5(18) . .
O4 C25 H25 104.8 . .
N7 C25 H25 104.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.121(6) .
Fe1 N1 2.121(6) 2_655
Fe1 N5 2.207(5) 2_665
Fe1 N5 2.207(5) 1_565
Fe1 N2 2.234(5) .
Fe1 N2 2.234(5) 2_655
S1 C1 1.623(8) .
O1 C21 1.235(9) .
O2 C14 1.216(7) .
O3 C7 1.214(7) .
O4 C25 1.066(15) .
N1 C1 1.151(8) .
N2 C6 1.340(7) .
N2 C2 1.343(7) .
N3 C7 1.357(7) .
N3 C4 1.406(7) .
N3 H3A 0.8600 .
N4 C14 1.360(8) .
N4 C15 1.417(7) .
N4 H4 0.8600 .
N5 C18 1.327(8) .
N5 C17 1.330(8) .
N5 Fe1 2.207(5) 1_545
N6 C21 1.329(10) .
N6 C20 1.430(11) .
N6 C22 1.436(10) .
N7 C25 1.265(16) .
N7 C23 1.311(17) .
N7 C24 1.395(17) .
C2 C3 1.376(8) .
C2 H2 0.9300 .
C3 C4 1.380(8) .
C3 H3 0.9300 .
C4 C5 1.401(8) .
C5 C6 1.364(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.497(8) .
C8 C13 1.387(9) .
C8 C9 1.394(8) .
C9 C10 1.381(8) .
C9 H9 0.9300 .
C10 C11 1.381(9) .
C10 C14 1.502(8) .
C11 C12 1.377(9) .
C11 H11 0.9300 .
C12 C13 1.373(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C19 1.376(9) .
C15 C16 1.391(9) .
C16 C17 1.363(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.371(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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 .
