Molecular Cube of ReII and MnII That Exhibits Single-Molecule Magnetism
Eric J. Schelter; Andrey V. Prosvirin; Kim R. Dunbar; Journal of the American Chemical Society 126 (2004) 15004–15005; doi:10.1021/ja047088r

data_4113200
_publ_section_title
;
 Molecular Cube of ReII and MnII That Exhibits Single-Molecule Magnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15004
_journal_page_last               15005
_journal_paper_doi               10.1021/ja047088r
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety
'C176 H156 Cl4 Mn4 N12 P12 Re4 6.0(C2 H3 N) 0.75(C2 H6 O) 1.0(C H4 O)'
_chemical_formula_sum            'C191.25 H179.25 Cl4 Mn4 N18 O1.75 P12 Re4'
_chemical_formula_weight         4235.78
_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                 106.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   66.959(13)
_cell_length_b                   18.977(4)
_cell_length_c                   32.682(7)
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      2.386
_cell_volume                     39731(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            128711
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.6889
_exptl_absorpt_correction_T_min  0.3109
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             16918
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2128
_refine_ls_number_reflns         33804
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          1.217
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+117.3985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                21584
_reflns_number_total             33804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047088rsi20040518_050338.cif
_cod_data_source_block           d:\ejs\struct~1\ejs74r~1\092603\c2c
_cod_original_cell_volume        39730(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4113200