The role of intermolecular interactions in [Fe(X-salEen)<sub>2</sub>]ClO<sub>4</sub> spin crossover complexes.
Bento, Marcos A.; Gomes, Tiago; Martins, Frederico F.; Gil, Adrià; Ferreira, Liliana P.; Barroso, Sónia; Gomes, Clara S. B.; Garcia, Yann; Martinho, Paulo N.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8791–8802; doi:10.1039/d4dt00400k

data_7715850
_publ_section_title
;
 The role of intermolecular interactions in
 [Fe(X-salEen)<sub>2</sub>]ClO<sub>4</sub> spin crossover complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8791
_journal_page_last               8802
_journal_paper_doi               10.1039/d4dt00400k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H28 F2 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C22 H28 Cl F2 Fe N4 O6'
_chemical_formula_weight         573.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-25 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.742(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.123(2)
_cell_length_b                   21.819(5)
_cell_length_c                   12.084(3)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.31
_cell_volume                     2592.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX and enCIFer'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30503
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         2.789
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0765P)^2^+0.2987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2647
_reflns_number_total             4595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00400k2.cif
_cod_data_source_block           1_300K
_cod_depositor_comments
'Adding full bibliography for 7715850--7715853.cif.'
_cod_original_cell_volume        2592.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715850
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              39237