Core-Shell {Mn7⊆(Mn,Cd)12} Assembled from Core {Mn7} Disc.
Guo, Ling-Yu; Su, Hai-Feng; Kurmoo, Mohamedally; Tung, Chen-Ho; Sun, Di; Zheng, Lan-Sun; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b08679

data_4126440
_publ_section_title
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 Core-Shell {Mn7&#x2286;(Mn,Cd)12} Assembled from Core {Mn7} Disc.
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_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08679
_journal_year                    2017
_chemical_formula_sum            'C72 H108 Cl3 Mn7 N24 O27'
_chemical_formula_weight         2232.75
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.2800(10)
_cell_length_b                   15.2800(10)
_cell_length_c                   76.328(11)
_cell_measurement_reflns_used    2587
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.63
_cell_volume                     15433(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            14467
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6900
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.9002
_exptl_transmission_factor_min   0.9002
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+115.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2268
_reflns_number_total             3009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08679_si_002.cif
_cod_data_source_block           Mn7
_cod_database_code               4126440
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              12954
_shelx_hkl_checksum              88879