"Molecular Nanoclusters": A 2-nm-Sized {Mn<sub>29</sub>} Cluster with a Spherical Structure.
Alexandropoulos, Dimitris I.; Fournet, Adeline; Cunha-Silva, Luís; Christou, George; Stamatatos, Theocharis C.; Inorganic chemistry 55 (2016) 12118–12121; doi:10.1021/acs.inorgchem.6b02363

data_4349310
_publ_section_title
;
 &quot;Molecular Nanoclusters&quot;: A 2-nm-Sized {Mn<sub>29</sub>}
 Cluster with a Spherical Structure.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12118
_journal_page_last               12121
_journal_paper_doi               10.1021/acs.inorgchem.6b02363
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C140 H196 Mn29 N30 O80'
_chemical_formula_sum            'C140 H196 Mn29 N30 O80'
_chemical_formula_weight         5172.52
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c :2'
_audit_creation_date             '14 September 2016'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.956(3)
_cell_length_b                   21.956(3)
_cell_length_c                   23.591(3)
_cell_measurement_reflns_used    9189
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.50
_cell_volume                     11372(3)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90486
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.696
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             5222
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+73.4899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4229
_reflns_number_total             5017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02363_si_002.cif
_cod_data_source_block           da2838sq
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4349310
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              35713
_shelx_hkl_checksum              73163
_shelx_fab_checksum              56628