A Family of Mixed-Metal Cyanide Cubes with Alternating Octahedral and Tetrahedral Corners Exhibiting a Variety of Magnetic Behaviors Including Single Molecule Magnetism
Eric J. Schelter; Ferdi Karadas; Carolina Avendano; Andrey V. Prosvirin; Wolfgang Wernsdorfer; Kim R. Dunbar; Journal of the American Chemical Society 129 (2007) 8139–8149; doi:10.1021/ja0683281

data_4109587
_publ_contact_author_address
;Department of Chemistry, Texas A&M University
P.O. Box 30012 
College Station, TX 77842-3012 (USA)
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_name        'Kim R. Dunbar'
_publ_section_title
;
 A Family of Mixed-Metal Cyanide Cubes with Alternating Octahedral and
 Tetrahedral Corners Exhibiting a Variety of Magnetic Behaviors Including
 Single Molecule Magnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8139
_journal_page_last               8149
_journal_paper_doi               10.1021/ja0683281
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'C176 H156 Cl4 Zn4 N12 P12 Re4 7.5(C2 H3 N) 2.25(C4 H8 O) 0.45(C H4 O)'
_chemical_formula_sum            'C200.45 H184.25 Cl4 N19 O2.7 P12 Re4 Zn4'
_chemical_formula_weight         4422.24
_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                 106.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   67.056(13)
_cell_length_b                   18.895(4)
_cell_length_c                   32.549(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.061
_cell_measurement_theta_min      2.166
_cell_volume                     39505(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -76
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            142837
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  0.6582
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             17676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.065
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.000000(2)
_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   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2116
_refine_ls_number_reflns         33684
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          11.058
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+363.4066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                27838
_reflns_number_total             33684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0683281si20061120_101513_2.cif
_cod_data_source_block           d:\ejs\struct~1\ejs57r~1\011904\c2c
_cod_original_cell_volume        39504(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C200.45 H184.25 Cl4 N19 O2.70 P12 Re4 Zn4'
_cod_database_code               4109587