Synthesis and Magnetic Properties of an Amine-Templated Fe2+(S= 2) Sulfate with a Distorted Kagome Structure
Behera, J. N.; Rao, C. N. R.; Inorganic Chemistry 45 (2006) 9475–9479; doi:10.1021/ic061457y

data_4333126
_publ_section_title
;
 Synthesis and Magnetic Properties of an Amine-Templated Fe2+(S= 2)
 Sulfate with a Distorted Kagome Structure
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9475
_journal_page_last               9479
_journal_paper_doi               10.1021/ic061457y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C16 H82 F18 Fe9 N12 O33 S6'
_chemical_formula_weight         2008.01
_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                77.4810(10)
_cell_angle_beta                 74.2310(10)
_cell_angle_gamma                71.1710(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0438(2)
_cell_length_b                   15.8352(2)
_cell_length_c                   19.5662(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      1.09
_cell_volume                     3085.31(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12939
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    2.403
_exptl_absorpt_correction_T_max  0.825000
_exptl_absorpt_correction_T_min  0.637000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                4323
_reflns_number_total             8851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061457ysup1.cif
_cod_data_source_block           sad
_cod_original_cell_volume        3085.31(9)
_cod_database_code               4333126