Effect of Counteranion X on the Spin Crossover Properties of a Family of Diiron(II) Triazole Complexes [FeII2(PMAT)2](X)4
Jonathan A. Kitchen; Nicholas G. White; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker; Inorganic Chemistry 50 (2011) 4586–4597; doi:10.1021/ic200308k

data_4325083
_publ_section_title
;
 Effect of Counteranion X on the Spin Crossover Properties of a Family of
 Diiron(II) Triazole Complexes [FeII2(PMAT)2](X)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4586
_journal_page_last               4597
_journal_paper_doi               10.1021/ic200308k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C38.25 H48 F12 Fe2 N16 O13.75 S4'
_chemical_formula_weight         1419.87
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_alpha                90.00
_cell_angle_beta                 91.810(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.112(2)
_cell_length_b                   20.052(2)
_cell_length_c                   17.618(3)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      20.817
_cell_measurement_theta_min      2.313
_cell_volume                     5689.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       Block
_exptl_crystal_F_000             2894
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         9977
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_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1749
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_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^)+(0.1471P)^2^+4.5962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2981
_reflns_number_gt                5166
_reflns_number_total             9977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200308k_si_002.cif
_cod_data_source_block           jak640
_cod_original_cell_volume        5689.1(14)
_cod_database_code               4325083