Synthesis, Structure, and Magnetic Properties of the Oxalate-Based Bimetallic Ferromagnetic Chain {[K(18-crown-6)][Mn(H2O)2Cr(ox)3]}∞(18-crown-6 = C12H24O6, ox = C2O42-)
Eugenio Coronado; José R. Galán-Mascarós; Carlos J. Gómez-García; Carlos Martí-Gastaldo; Inorganic Chemistry 44 (2005) 6197–6202; doi:10.1021/ic050258w

data_4309479
_publ_section_title
;
Synthesis, Structure, and Magnetic Properties of the Oxalate-Based
Bimetallic Ferromagnetic Chain
{[K(18-crown-6)][Mn(H2O)2Cr(ox)3]}\\infty (18-crown-6 = C12H24O6, ox = C2O42-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6197
_journal_page_last               6202
_journal_paper_doi               10.1021/ic050258w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H40 Cr K Mn O23'
_chemical_formula_weight         842.60
_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                 105.952(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.011(2)
_cell_length_b                   11.265(2)
_cell_length_c                   15.748(3)
_cell_measurement_temperature    180(2)
_cell_volume                     3583.8(10)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  maXus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13256
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.859
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+7.5713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                5642
_reflns_number_total             7840
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic050258wsi20050218_070458.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309479