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_7716580
_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         'C40 H40 Fe N6 O2, C O'
_chemical_formula_sum            'C41 H40 Fe N6 O3'
_chemical_formula_weight         720.64
_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                 96.376(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.513(3)
_cell_length_b                   13.193(3)
_cell_length_c                   23.640(6)
_cell_measurement_reflns_used    2117
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      15.06
_cell_measurement_theta_min      2.32
_cell_volume                     3568.5(15)
_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      200(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON III c7'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2802
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85416
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.341
_diffrn_reflns_theta_max         23.341
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX4'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5158
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2062
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          2.197
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+7.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2351
_reflns_number_total             5158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01417k2.cif
_cod_data_source_block           Fe_qsal-Et2_2_T200K
_cod_depositor_comments
'Adding full bibliography for 7716579--7716580.cif.'
_cod_original_cell_volume        3568.4(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716580
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              33259
_shelx_hkl_checksum              64761