Synthesis and Characterization of a Soluble Bimetallic Oxalate-Based Bidimensional Magnet: [K(18-crown-6)]3[Mn3(H2O)4{Cr(ox)3}3]
Coronado, Eugenio; Galán-Mascarós, José Ramón; Martí-Gastaldo, Carlos; Inorganic Chemistry 45 (2006) 1882–1884; doi:10.1021/ic0517570

data_4331865
_publ_section_title
;
 Synthesis and Characterization of a Soluble Bimetallic Oxalate-Based
 Bidimensional Magnet:&#x00A0; [K(18-crown-6)]3[Mn3(H2O)4{Cr(ox)3}3]
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_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1882
_journal_page_last               1884
_journal_paper_doi               10.1021/ic0517570
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C54 H80 Cr3 K3 Mn3 O58'
_chemical_formula_weight         2095.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.9321(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7760(6)
_cell_length_b                   20.0490(5)
_cell_length_c                   18.1900(5)
_cell_measurement_temperature    293(2)
_cell_volume                     8781.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15488
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.025
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00018(5)
_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   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8769
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                3825
_reflns_number_total             8769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0517570sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331865