Structural-electronic correlation in the first-order phase transition of [FeH2L2-Me](ClO4)2 (H2L2-Me = bis[((2-methylimidazol-4-yl)methylidene)-3- aminopropyl]ethylenediamine).
Bréfuel, Nicolas; Imatomi, Shinya; Torigoe, Haruna; Hagiwara, Hiroaki; Shova, Sergiu; Meunier, Jean-François; Bonhommeau, Sébastien; Tuchagues, Jean-Pierre; Matsumoto, Naohide; Inorganic chemistry 45 (2006) 8126–8135; doi:10.1021/ic060674w

data_4350342
_publ_section_title
;
 Structural-electronic correlation in the first-order phase transition of
 [FeH2L2-Me](ClO4)2 (H2L2-Me = bis[((2-methylimidazol-4-yl)methylidene)-3-
 aminopropyl]ethylenediamine).
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8126
_journal_page_last               8135
_journal_paper_doi               10.1021/ic060674w
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C18 H30 Cl2 Fe N8 O8'
_chemical_formula_sum            'C18 H30 Cl2 Fe N8 O8'
_chemical_formula_weight         613.25
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.746(5)
_cell_length_b                   14.145(9)
_cell_length_c                   16.575(9)
_cell_measurement_temperature    200(2)
_cell_volume                     2468(2)
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1453
_diffrn_reflns_av_sigmaI/netI    0.1693
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17935
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.890
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(7)
_refine_ls_extinction_coef       0.0012(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    contr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8273
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0003P)^2^+10.4058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                5784
_reflns_number_total             8273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060674wsi20060420_014152.cif
_cod_data_source_block           128
_cod_database_code               4350342