Structural effects on the magnetic properties of ferric complexes in molecular materials or a lamellar CdPS3 host matrix
Sébastien Floquet; M. Carmen Muñoz; Eric Rivière; René Clément; Jean-Paul Audière; Marie-Laure Boillot; New J. Chem. 28 (2004) 535–541; doi:10.1039/b311371j

data_7050224
_publ_section_title
;
 Structural effects on the magnetic properties of ferric complexes in
 molecular materials or a lamellar CdPS3 host matrix
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              535
_journal_page_last               541
_journal_paper_doi               10.1039/b311371j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C20 H20 Cl5 Fe N4 O6'
_chemical_formula_weight         645.50
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   10.4143(19)
_cell_length_b                   13.959(3)
_cell_length_c                   16.933(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2461.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       (-2(
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2857
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0563P)^2^+4.3116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                1535
_reflns_number_total             2148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311371j.txt
_cod_data_source_block           ja127
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7050224