A MnII6MnIII6 Single-Strand Molecular Wheel with a Reuleaux Triangular Topology: Synthesis, Structure, Magnetism, and DFT Studies
Sotiris Zartilas; Constantina Papatriantafyllopoulou; Theocharis C. Stamatatos; Vassilios Nastopoulos; Eduard Cremades; Eliseo Ruiz; George Christou; Christos Lampropoulos; Anastasios J. Tasiopoulos; Inorganic Chemistry 52 (2013) 12070–12079; doi:10.1021/ic401872c

data_4336458
_publ_section_title
;
 A MnII6MnIII6 Single-Strand Molecular Wheel with a Reuleaux Triangular
 Topology: Synthesis, Structure, Magnetism, and DFT Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12070
_journal_page_last               12079
_journal_paper_doi               10.1021/ic401872c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C90 H132 Mn12 N6 O42, 3(C2 H3 N)'
_chemical_formula_sum            'C96 H141 Mn12 N9 O42'
_chemical_formula_weight         2752.46
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   33.7355(11)
_cell_length_b                   33.7355(11)
_cell_length_c                   17.8948(7)
_cell_measurement_reflns_used    16778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4737
_cell_measurement_theta_min      3.0181
_cell_volume                     17637.3(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
; 
PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w/\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77469
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             8496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                5090
_reflns_number_total             6867
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401872c_si_002.cif
_cod_data_source_block           sz172
_cod_original_cell_volume        17637.3(14)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4336458