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_4325086
_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            'C97.6 H179.2 Fe2 N16 O14 S4'
_chemical_formula_weight         2040.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.49(4)
_cell_angle_beta                 97.39(4)
_cell_angle_gamma                105.03(3)
_cell_formula_units_Z            1
_cell_length_a                   10.609(6)
_cell_length_b                   11.020(6)
_cell_length_c                   24.228(18)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      18.6475
_cell_measurement_theta_min      2.8065
_cell_volume                     2673(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_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  0.1254
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1105
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                4367
_reflns_number_total             9386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200308k_si_005.cif
_cod_data_source_block           nw560
_cod_original_formula_sum        'C97.60 H179.20 Fe2 N16 O14 S4'
_cod_database_code               4325086