Spin transition in a chainlike supramolecular iron(II) complex.
Rajadurai, Chandrasekar; Schramm, Frank; Brink, Susan; Fuhr, Olaf; Ghafari, Mohamed; Kruk, Robert; Ruben, Mario; Inorganic chemistry 45 (2006) 10019–10021; doi:10.1021/ic0612350

data_4350561
_publ_section_title
;
 Spin transition in a chainlike supramolecular iron(II) complex.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10019
_journal_page_last               10021
_journal_paper_doi               10.1021/ic0612350
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C33 H29 Cl3 Fe N12 O13'
_chemical_formula_weight         963.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 107.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.537(3)
_cell_length_b                   15.127(3)
_cell_length_c                   19.890(4)
_cell_measurement_temperature    180(2)
_cell_volume                     3876.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17283
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.029(2)
_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   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          2.685
_refine_ls_shift/su_mean         0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                4171
_reflns_number_total             7033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0612350si20060706_080307.cif
_cod_data_source_block           c:\roentgen\mario\ch-8\180k\ch8-180
_cod_original_cell_volume        3875.8(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4350561