Investigation of the spin crossover behaviour of a sublimable Fe(II)-qsal complex: from the bulk to a submonolayer on graphene/SiO<sub>2</sub>.
Trapali, Adelais; Muppal, Mukil; Pandey, Satakshi; Boillot, Marie-Laure; Repain, Vincent; Dappe, Yannick J.; Dayen, Jean-François; Rivière, Eric; Guillot, Régis; Arrio, Marie-Anne; Otero, Edwige; Bellec, Amandine; Mallah, Talal; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12519–12526; doi:10.1039/d4dt01417k

data_7716579
_publ_section_title
;
 Investigation of the spin crossover behaviour of a sublimable Fe(II)-qsal
 complex: from the bulk to a submonolayer on graphene/SiO<sub>2</sub>.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12519
_journal_page_last               12526
_journal_paper_doi               10.1039/d4dt01417k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C40 H40 Fe N6 O2), 3(C H4 O) '
_chemical_formula_sum            'C83 H92 Fe2 N12 O7'
_chemical_formula_weight         1481.38
_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   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.565(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2330(14)
_cell_length_b                   12.8503(18)
_cell_length_c                   25.106(3)
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.41
_cell_volume                     3622.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker VENTURE PHOTONIII c7'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_unetI/netI     0.1839
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44026
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX4'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2623
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          1.592
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1452P)^2^+0.9146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.3161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2644
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01417k2.cif
_cod_data_source_block           Fe_qsal-Et2_2_T90K
_cod_depositor_comments
'Adding full bibliography for 7716579--7716580.cif.'
_cod_original_cell_volume        3622.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716579
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              75998
_shelx_hkl_checksum              46803