"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_4342592
_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
_chemical_name_systematic
; 
 ? 
;
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_cell_length_a                   7.6748(3)
_cell_length_b                   10.3897(5)
_cell_length_c                   19.8639(9)
_cell_measurement_reflns_used    13043
_cell_measurement_temperature    250
_cell_measurement_theta_max      76.64
_cell_measurement_theta_min      4.38
_cell_volume                     1514.91(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.1068
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_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    3.052
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_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 abspack'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.19
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_refine_diff_density_max         1.004
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_refine_ls_extinction_method     none
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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^)+(0.1616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2568
_reflns_number_gt                4514
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503040f_si_002.cif
_cod_data_source_block           HF974_at_250K_is_1_in_manuscript
_cod_depositor_comments
'Adding full bibliography for 4342591--4342596.cif.'
_cod_original_cell_volume        1514.90(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342592