"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_4342591
_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            'C58 H80 Fe N14 O2 S2'
_chemical_formula_weight         1125.33
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_cell_angle_beta                 80.953(2)
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_cell_length_a                   7.6430(2)
_cell_length_b                   10.2671(2)
_cell_length_c                   19.4735(4)
_cell_measurement_reflns_used    21827
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.79
_cell_measurement_theta_min      4.47
_cell_volume                     1455.11(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21827
_diffrn_reflns_theta_full        75.79
_diffrn_reflns_theta_max         75.79
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 abspack'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.594
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5937
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.2905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                5555
_reflns_number_total             5937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503040f_si_002.cif
_cod_data_source_block           HF978_at_100k_is_1_in_manuscript
_cod_depositor_comments
'Adding full bibliography for 4342591--4342596.cif.'
_cod_original_cell_volume        1455.12(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342591