Triptycene-based diiron(II) mesocates: spin-crossover in solution.
Mobili, Riccardo; Preda, Giovanni; Dondi, Daniele; Monzani, Enrico; Vadivel, Dhanalakshmi; Massera, Chiara; Pasini, Dario; Amendola, Valeria; Chemical communications (Cambridge, England) 60 (2024) 5522–5525; doi:10.1039/d4cc00812j

data_7132986
_publ_section_title
;
 Triptycene-based diiron(II) mesocates: spin-crossover in solution.
;
_journal_issue                   42
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5522
_journal_page_last               5525
_journal_paper_doi               10.1039/d4cc00812j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'(C96 H60 Fe2 N18), 4(C F3 O3 S), (C4 H10 O), 4(H2 O), 5.5[C4H10O]'
_chemical_formula_sum            'C148 H188 F12 Fe2 N18 O28 S4'
_chemical_formula_weight         3135.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4651(5)
_cell_length_b                   23.3184(7)
_cell_length_c                   17.2067(5)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.43
_cell_measurement_theta_min      2.59
_cell_volume                     6550.3(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex III (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics
;
 Mercury CSD 2023.3.1 (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            183920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.439
_diffrn_reflns_theta_min         2.590
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3300
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14438
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+3.9857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13322
_reflns_number_total             14438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00812j2.cif
_cod_data_source_block           Fecomplex
_cod_depositor_comments          'Adding full bibliography for 7132986.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7132986
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              26631
_shelx_hkl_checksum              38601
_shelx_fab_checksum              82673