"Tail" Tuning of Iron(II) Spin Crossover Temperature by 100 K.
Feltham, Humphrey L. C.; Johnson, Chloe; Elliott, Anastasia B. S.; Gordon, Keith C.; Albrecht, Martin; Brooker, Sally; Inorganic chemistry 54 (2015) 2902–2909; doi:10.1021/ic503040f

data_4342593
_publ_section_title
;
 &quot;Tail&quot; Tuning of Iron(II) Spin Crossover Temperature by 100 K.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2902
_journal_page_last               2909
_journal_paper_doi               10.1021/ic503040f
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C49 H24 F23 Fe N12 S2'
_chemical_formula_weight         1337.77
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.764(3)
_cell_angle_beta                 92.987(3)
_cell_angle_gamma                95.902(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3784(3)
_cell_length_b                   12.1968(3)
_cell_length_c                   21.7151(10)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.14
_cell_volume                     2976.55(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Supernova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36845
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 abspack'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         3.309
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         11694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2506
_reflns_number_gt                7271
_reflns_number_total             11694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503040f_si_002.cif
_cod_data_source_block           hf1091_100K_SQUEEZE_2_in_manuscript
_cod_depositor_comments
'Adding full bibliography for 4342591--4342596.cif.'
_cod_original_cell_volume        2976.54(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342593