Anion-driven supramolecular modulation of spin-crossover properties in mononuclear iron(III) Schiff-base complexes.
Yu, Zong-Mei; Zhao, Sheng-Ze; Wang, Yu-Ting; Xu, Peng-Yu; Qin, Chun-Yan; Li, Yong-Hua; Zhou, Xin-Hui; Wang, Shi; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt02394b

data_7708539
_publ_section_title
;
 Anion-driven supramolecular modulation of spin-crossover properties in
 mononuclear iron(III) Schiff-base complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02394b
_journal_year                    2021
_chemical_formula_sum            'C20 H22 F2 Fe N5 O5'
_chemical_formula_weight         506.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-19 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.497(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.222(9)
_cell_length_b                   13.004(6)
_cell_length_c                   18.856(9)
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.48
_cell_volume                     4185(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27628
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.484
_exptl_absorpt_coefficient_mu    0.783
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+10.5467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6408
_reflns_number_total             8188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02394b2.cif
_cod_data_source_block           1111
_cod_depositor_comments
;

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H44 F4 Fe2 N10 O10'
_cod_original_formula_weight         1012.55
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4185(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708539
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88197