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_4325085
_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            'C34 H50 Cl4 Fe2 N16 O3'
_chemical_formula_weight         984.40
_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                79.413(13)
_cell_angle_beta                 83.020(14)
_cell_angle_gamma                71.643(12)
_cell_formula_units_Z            1
_cell_length_a                   9.736(4)
_cell_length_b                   10.067(5)
_cell_length_c                   11.841(5)
_cell_measurement_reflns_used    848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.196
_cell_measurement_theta_min      2.839
_cell_volume                     1080.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.1253
_diffrn_reflns_av_sigmaI/netI    0.2787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8641
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.2523
_refine_ls_R_factor_gt           0.0770
_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^)+(0.0814P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                1495
_reflns_number_total             4342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200308k_si_004.cif
_cod_data_source_block           nw282rt
_cod_database_code               4325085