Design and characterization of Fe(II) complexes with tetradentate ligands exhibiting spin-crossover near room temperature.
Dou, Di-Yu; Qi, Da-Fan; Zhao, Tian-Yuan; Zheng, Peng-Xuan; Bao, Xin; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8619–8625; doi:10.1039/d4dt00460d

data_7715814
_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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0195P)^2^+1.0587P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              89399
_shelx_hkl_checksum              72619
_olex2_submission_special_instructions 'No special instructions were received'