#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:36:14 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715814.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_7715814
loop_
_publ_author_name
'Dou, Di-Yu'
'Qi, Da-Fan'
'Zhao, Tian-Yuan'
'Zheng, Peng-Xuan'
'Bao, Xin'
_publ_section_title
;
 Design and characterization of Fe(II) complexes with tetradentate ligands
 exhibiting spin-crossover near room temperature.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8619
_journal_page_last               8625
_journal_paper_doi               10.1039/d4dt00460d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H26 Fe N6 Se2'
_chemical_formula_sum            'C28 H26 Fe N6 Se2'
_chemical_formula_weight         660.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.7632(15)
_cell_angle_beta                 93.6896(15)
_cell_angle_gamma                93.9047(16)
_cell_formula_units_Z            2
_cell_length_a                   7.2699(4)
_cell_length_b                   13.4476(7)
_cell_length_c                   13.6246(7)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.233
_cell_volume                     1321.01(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20202
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.045
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0494 before and 0.0387 after correction. The Ratio of minimum to maximum transmission is 0.8935. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+1.0587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5465
_reflns_number_total             6059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00460d2.cif
_cod_data_source_block           njust_bx200201yx26_123k_0m
_cod_depositor_comments
'Adding full bibliography for 7715811--7715814.cif.'
_cod_database_code               7715814
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.689
_shelx_estimated_absorpt_t_min   0.553
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C19(H19), C20(H20), C26(H26), C2(H2A), C22(H22), C25(H25),
  C14(H14), C18(H18), C4(H4), C16(H16), C24(H24), C17(H17), C23(H23), C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 1.07529(2) 0.98534(2) 0.14967(2) 0.01887(5) Uani 1 1 d . . . . .
Se1 Se 0.82873(3) 0.47877(2) 0.18402(2) 0.01949(5) Uani 1 1 d . . . . .
Fe1 Fe 0.52815(3) 0.75845(2) 0.05389(2) 0.01138(6) Uani 1 1 d . . . . .
N2 N 0.30105(19) 0.66186(10) 0.04795(11) 0.0135(3) Uani 1 1 d . . . . .
H2 H 0.311506 0.605505 -0.001309 0.016 Uiso 1 1 calc R . . . .
N6 N 0.7361(2) 0.85976(11) 0.07722(11) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.6785(2) 0.65609(11) 0.10274(11) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.35690(19) 0.84807(10) -0.01391(11) 0.0137(3) Uani 1 1 d . . . . .
H3 H 0.327130 0.903207 0.032641 0.016 Uiso 1 1 calc R . . . .
C5 C 0.3345(2) 0.71509(12) 0.22090(13) 0.0145(3) Uani 1 1 d . . . . .
C11 C 0.5815(2) 0.79415(13) -0.24398(13) 0.0154(3) Uani 1 1 d . . . . .
H11 H 0.548548 0.844468 -0.283097 0.019 Uiso 1 1 calc R . . . .
N1 N 0.44690(19) 0.78818(10) 0.18844(10) 0.0130(3) Uani 1 1 d . . . . .
C6 C 0.2894(2) 0.62583(12) 0.14743(13) 0.0155(3) Uani 1 1 d . . . . .
H6A H 0.376770 0.575565 0.157294 0.019 Uiso 1 1 calc R . . . .
H6B H 0.166016 0.596465 0.154853 0.019 Uiso 1 1 calc R . . . .
C13 C 0.7139(2) 0.64008(13) -0.22160(13) 0.0168(3) Uani 1 1 d . . . . .
H13 H 0.772747 0.584524 -0.245071 0.020 Uiso 1 1 calc R . . . .
N4 N 0.59253(19) 0.73090(10) -0.08436(10) 0.0132(3) Uani 1 1 d . . . . .
C19 C 0.1727(3) 0.74208(16) 0.62690(14) 0.0236(4) Uani 1 1 d . . . . .
H19 H 0.160344 0.685575 0.661609 0.028 Uiso 1 1 calc R . . . .
C28 C 0.8686(2) 0.90906(12) 0.10358(12) 0.0146(3) Uani 1 1 d . . . . .
C20 C 0.2319(2) 0.73399(14) 0.53225(13) 0.0200(4) Uani 1 1 d . . . . .
H20 H 0.259087 0.671912 0.503777 0.024 Uiso 1 1 calc R . . . .
C10 C 0.5481(2) 0.80150(12) -0.14516(13) 0.0139(3) Uani 1 1 d . . . . .
C26 C 0.7314(2) 0.78211(15) -0.44480(14) 0.0202(4) Uani 1 1 d . . . . .
H26 H 0.731900 0.846075 -0.413024 0.024 Uiso 1 1 calc R . . . .
C27 C 0.7408(2) 0.58767(13) 0.13454(12) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.1350(2) 0.71575(13) 0.02230(13) 0.0157(3) Uani 1 1 d . . . . .
H7A H 0.096152 0.752414 0.080810 0.019 Uiso 1 1 calc R . . . .
H7B H 0.033986 0.668454 -0.004569 0.019 Uiso 1 1 calc R . . . .
C2 C 0.4272(2) 0.88426(13) 0.34266(13) 0.0165(3) Uani 1 1 d . . . . .
H2A H 0.459905 0.943347 0.382196 0.020 Uiso 1 1 calc R . . . .
C22 C 0.6926(3) 0.60371(15) -0.44224(15) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.668318 0.547333 -0.408672 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7654(3) 0.77052(17) -0.54374(14) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.790758 0.826573 -0.577615 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4562(2) 0.88731(12) -0.09552(13) 0.0162(3) Uani 1 1 d . . . . .
H9A H 0.548065 0.940450 -0.070055 0.019 Uiso 1 1 calc R . . . .
H9B H 0.370313 0.913954 -0.142249 0.019 Uiso 1 1 calc R . . . .
C14 C 0.6756(2) 0.65172(12) -0.12372(13) 0.0152(3) Uani 1 1 d . . . . .
H14 H 0.708486 0.602746 -0.082931 0.018 Uiso 1 1 calc R . . . .
C18 C 0.1318(3) 0.83422(16) 0.67013(14) 0.0237(4) Uani 1 1 d . . . . .
H18 H 0.090754 0.839373 0.733496 0.028 Uiso 1 1 calc R . . . .
C8 C 0.1852(2) 0.78689(13) -0.05303(13) 0.0158(3) Uani 1 1 d . . . . .
H8A H 0.205764 0.749843 -0.115042 0.019 Uiso 1 1 calc R . . . .
H8B H 0.085675 0.829938 -0.064604 0.019 Uiso 1 1 calc R . . . .
C12 C 0.6649(2) 0.71113(13) -0.28571(13) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.2668(2) 0.72346(13) 0.31339(13) 0.0166(3) Uani 1 1 d . . . . .
H4 H 0.189028 0.671973 0.332784 0.020 Uiso 1 1 calc R . . . .
C16 C 0.2115(3) 0.91098(14) 0.52391(14) 0.0209(4) Uani 1 1 d . . . . .
H16 H 0.225178 0.967883 0.489866 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2513(2) 0.81807(14) 0.47894(13) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.3143(2) 0.80873(13) 0.37787(13) 0.0158(3) Uani 1 1 d . . . . .
C24 C 0.7618(3) 0.67546(18) -0.59264(15) 0.0313(5) Uani 1 1 d . . . . .
H24 H 0.784120 0.667715 -0.659196 0.038 Uiso 1 1 calc R . . . .
C17 C 0.1520(3) 0.91875(15) 0.61877(14) 0.0231(4) Uani 1 1 d . . . . .
H17 H 0.125637 0.980670 0.647975 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7250(3) 0.59272(17) -0.54187(16) 0.0332(5) Uani 1 1 d . . . . .
H23 H 0.721734 0.529015 -0.574523 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6962(2) 0.69897(14) -0.39216(13) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.4899(2) 0.87140(12) 0.24963(13) 0.0148(3) Uani 1 1 d . . . . .
H1 H 0.565543 0.922582 0.228085 0.018 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'
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'
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
N2 Fe1 N3 84.48(6) . . ?
N6 Fe1 N2 171.95(6) . . ?
N6 Fe1 N3 95.14(6) . . ?
N6 Fe1 N1 92.02(6) . . ?
N6 Fe1 N4 90.07(6) . . ?
N5 Fe1 N2 89.86(6) . . ?
N5 Fe1 N6 91.45(6) . . ?
N5 Fe1 N3 170.98(6) . . ?
N5 Fe1 N1 89.67(6) . . ?
N5 Fe1 N4 93.60(6) . . ?
N1 Fe1 N2 80.05(6) . . ?
N1 Fe1 N3 96.23(6) . . ?
N1 Fe1 N4 176.08(6) . . ?
N4 Fe1 N2 97.78(6) . . ?
N4 Fe1 N3 80.26(6) . . ?
C6 N2 Fe1 107.14(10) . . ?
C6 N2 C7 109.90(13) . . ?
C7 N2 Fe1 108.98(10) . . ?
C28 N6 Fe1 167.98(14) . . ?
C27 N5 Fe1 168.97(14) . . ?
C9 N3 Fe1 106.61(10) . . ?
C9 N3 C8 110.59(13) . . ?
C8 N3 Fe1 108.58(10) . . ?
N1 C5 C6 114.22(15) . . ?
N1 C5 C4 122.33(16) . . ?
C4 C5 C6 123.45(15) . . ?
C10 C11 C12 120.33(16) . . ?
C5 N1 Fe1 114.92(11) . . ?
C1 N1 Fe1 127.59(12) . . ?
C1 N1 C5 117.49(15) . . ?
N2 C6 C5 106.91(13) . . ?
C14 C13 C12 120.41(16) . . ?
C10 N4 Fe1 114.88(11) . . ?
C14 N4 Fe1 127.92(12) . . ?
C14 N4 C10 117.20(15) . . ?
C20 C19 C18 120.17(18) . . ?
N6 C28 Se2 177.84(16) . . ?
C19 C20 C15 120.74(18) . . ?
C11 C10 C9 123.40(15) . . ?
N4 C10 C11 122.72(15) . . ?
N4 C10 C9 113.87(15) . . ?
C25 C26 C21 120.80(18) . . ?
N5 C27 Se1 177.73(15) . . ?
N2 C7 C8 107.96(14) . . ?
C1 C2 C3 120.16(16) . . ?
C23 C22 C21 120.4(2) . . ?
C26 C25 C24 120.2(2) . . ?
N3 C9 C10 107.25(13) . . ?
N4 C14 C13 123.02(16) . . ?
C19 C18 C17 119.94(18) . . ?
N3 C8 C7 107.96(14) . . ?
C11 C12 C21 121.73(16) . . ?
C13 C12 C11 116.29(16) . . ?
C13 C12 C21 121.97(16) . . ?
C5 C4 C3 120.35(16) . . ?
C17 C16 C15 120.54(18) . . ?
C20 C15 C16 118.54(17) . . ?
C20 C15 C3 120.38(16) . . ?
C16 C15 C3 121.08(16) . . ?
C2 C3 C15 121.61(16) . . ?
C4 C3 C2 116.66(16) . . ?
C4 C3 C15 121.72(16) . . ?
C23 C24 C25 119.56(19) . . ?
C16 C17 C18 120.07(18) . . ?
C24 C23 C22 120.5(2) . . ?
C26 C21 C22 118.40(17) . . ?
C26 C21 C12 120.90(16) . . ?
C22 C21 C12 120.70(17) . . ?
N1 C1 C2 122.99(16) . . ?
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
Se2 C28 1.8070(18) . ?
Se1 C27 1.8009(17) . ?
Fe1 N2 2.0231(14) . ?
Fe1 N6 1.9567(15) . ?
Fe1 N5 1.9485(15) . ?
Fe1 N3 2.0241(14) . ?
Fe1 N1 1.9797(14) . ?
Fe1 N4 1.9813(14) . ?
N2 C6 1.482(2) . ?
N2 C7 1.487(2) . ?
N6 C28 1.151(2) . ?
N5 C27 1.156(2) . ?
N3 C9 1.478(2) . ?
N3 C8 1.490(2) . ?
C5 N1 1.356(2) . ?
C5 C6 1.502(2) . ?
C5 C4 1.381(2) . ?
C11 C10 1.380(2) . ?
C11 C12 1.403(2) . ?
N1 C1 1.345(2) . ?
C13 C14 1.378(3) . ?
C13 C12 1.396(2) . ?
N4 C10 1.353(2) . ?
N4 C14 1.349(2) . ?
C19 C20 1.384(3) . ?
C19 C18 1.386(3) . ?
C20 C15 1.398(3) . ?
C10 C9 1.506(2) . ?
C26 C25 1.384(3) . ?
C26 C21 1.395(3) . ?
C7 C8 1.505(2) . ?
C2 C3 1.397(2) . ?
C2 C1 1.376(2) . ?
C22 C23 1.390(3) . ?
C22 C21 1.398(3) . ?
C25 C24 1.389(3) . ?
C18 C17 1.388(3) . ?
C12 C21 1.480(2) . ?
C4 C3 1.395(2) . ?
C16 C15 1.402(3) . ?
C16 C17 1.387(3) . ?
C15 C3 1.477(2) . ?
C24 C23 1.378(3) . ?
