A hexameric [MnNa<sub>6</sub>] wheel based on [MnO]<sup>7+</sup> sub-units.
Manoli, Maria; Inglis, Ross; Piligkos, Stergios; Yanhua, Lan; Wernsdorfer, Wolfgang; Brechin, Euan K.; Tasiopoulos, Anastasios J.; Chemical communications (Cambridge, England) 52 (2016) 12829–12832; doi:10.1039/c6cc06644e

data_7125082
_publ_section_title
;
 A hexameric [MnNa<sub>6</sub>] wheel based on [MnO]<sup>7+</sup>
 sub-units.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12829
_journal_page_last               12832
_journal_paper_doi               10.1039/c6cc06644e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C144 H126 Br12 Mn18 N24 Na6 O66'
_chemical_formula_sum            'C144 H126 Br12 Mn18 N24 Na6 O66'
_chemical_formula_weight         5334.47
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_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
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   44.3099(12)
_cell_length_b                   44.3099(12)
_cell_length_c                   21.2242(9)
_cell_measurement_reflns_used    6593
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      72.1412
_cell_measurement_theta_min      3.6842
_cell_volume                     36088(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24939
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    10.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             15732
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1402P)^2^+102.5098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                5746
_reflns_number_total             7153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc06644e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7125082