Parametrization of the Magnetic Behavior of the Triangular Spin Ladder Chains Organically Templated: (C2N2H10)[M(HPO3)F3] (MIII= Fe, Cr, and V). Crystal Structure and Thermal and Spectroscopic Properties of the Iron(III) Phase
Fernández-Armas, Sergio; Mesa, José L.; Pizarro, José L.; Clemente-Juan, Juan Modesto; Coronado, Eugenio; Arriortua, María I.; Rojo, Teófilo; Inorganic Chemistry 45 (2006) 3240–3248; doi:10.1021/ic051804o

data_4331898
_publ_section_title
;
 Parametrization of the Magnetic Behavior of the Triangular Spin Ladder
 Chains Organically Templated:&#x00A0; (C2N2H10)[M(HPO3)F3] (MIII= Fe, Cr,
 and V). Crystal Structure and Thermal and Spectroscopic Properties of the
 Iron(III) Phase
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3240
_journal_page_last               3248
_journal_paper_doi               10.1021/ic051804o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C2 H11 F3 Fe N2 O3 P'
_chemical_formula_weight         254.95
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.906(4)
_cell_length_b                   9.528(2)
_cell_length_c                   6.438(2)
_cell_measurement_temperature    293(2)
_cell_volume                     791.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5059
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    2.133
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       0.0036(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   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1529
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                1017
_reflns_number_total             1529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051804osup1.cif
_cod_data_source_block           fepo3enf
_cod_database_code               4331898