Proficient multivariate approach for iron(II) spin crossover behaviour modelling in the solid state
Marchi, Lorenzo; Fantuzzi, Simone; Cingolani, Andrea; Messori, Alessandro; Mazzoni, Rita; Zacchini, Stefano; Cocchi, Marina; Rigamonti, Luca; Dalton Transactions  (2023) –; doi:10.1039/D3DT00847A

data_7712945
_publ_section_title
;
 Proficient multivariate approach for iron(II) spin crossover behaviour
 modelling in the solid state
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00847A
_journal_year                    2023
_chemical_formula_sum            'C24 H22 B2 F8 Fe N10'
_chemical_formula_weight         679.98
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.077(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4217(4)
_cell_length_b                   8.6528(4)
_cell_length_c                   37.3757(17)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4145
_cell_measurement_theta_min      2.416
_cell_volume                     2719.7(2)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            50953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.183
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.5629
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1270 (selected reflections only, before parameter refinement)
 R(int) =  0.0598 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+5.2891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5087
_reflns_number_total             5912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00847a2.cif
_cod_data_source_block           C01AA_100K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712945
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              49921
_shelx_hkl_checksum              82385