A neutral Fe(iii) compound exhibiting a two-step spin transition and dielectric anomalies.
Li, Zhao-Yang; Dai, Jing-Wei; Gagnon, Kevin J.; Cai, Hong-Ling; Yamamoto, Takashi; Einaga, Yasuaki; Zhao, Han-Hua; Kanegawa, Shinji; Sato, Osamu; Dunbar, Kim R.; Xiong, Ren-Gen; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14685–14688; doi:10.1039/c3dt51554k

data_7021920
_publ_section_title
;
 A neutral Fe(iii) compound exhibiting a two-step spin transition and
 dielectric anomalies.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14685
_journal_page_last               14688
_journal_paper_doi               10.1039/c3dt51554k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C18 H17 Cl2 Fe N6 O2 S2, H2 O'
_chemical_formula_sum            'C18 H19 Cl2 Fe N6 O3 S2'
_chemical_formula_weight         558.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 91.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9480(18)
_cell_length_b                   22.429(5)
_cell_length_c                   11.469(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2301.2(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1233
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11545
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.0837
_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^)+(0.1144P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                2063
_reflns_number_total             4467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51554k.txt
_cod_data_source_block           cc
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7021920