Insertion of a Spin Crossover FeIII Complex into an Oxalate-Based Layered Material: Coexistence of Spin Canting and Spin Crossover in a Hybrid Magnet
Miguel Clemente-León; Eugeno Coronado; M. Carmen Giménez-López; Alejandra Soriano-Portillo; João C. Waerenborgh; Fernando S. Delgado; Catalina Ruiz-Pérez; Inorganic Chemistry 47 (2008) 9111–9120; doi:10.1021/ic801165b

data_4306323
_publ_section_title
;
Insertion of a Spin Crossover FeIII Complex into an Oxalate-Based Layered
Material: Coexistence of Spin Canting and Spin Crossover in a Hybrid Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9111
_journal_page_last               9120
_journal_paper_doi               10.1021/ic801165b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C23.5 H24 In Mn N4 O10'
_chemical_formula_weight         692.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 97.2960(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3940(3)
_cell_length_b                   15.3870(6)
_cell_length_c                   10.3820(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2756.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8198
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.355
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+1.6538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                2916
_reflns_number_total             4398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801165b_si_001_2.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C23.50 H24 In Mn N4 O10'
_cod_database_code               4306323