Oxidation State Distributions Provide Insight into Parameters Directing the Assembly of Metal-Organic Nanocapsules.
Rathnayake, Asanka S.; Fraser, Hector W. L.; Brechin, Euan K.; Dalgarno, Scott J.; Baumeister, Jakob E.; Rungthanaphatsophon, Pokpong; Walensky, Justin R.; Barnes, Charles L.; Atwood, Jerry L.; Journal of the American Chemical Society 140 (2018) 13022–13027; doi:10.1021/jacs.8b07775

data_4132995
_publ_section_title
;
 Oxidation State Distributions Provide Insight into Parameters Directing
 the Assembly of Metal-Organic Nanocapsules.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13022
_journal_page_last               13027
_journal_paper_doi               10.1021/jacs.8b07775
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C288 H312 Mn24 O96'
_chemical_formula_sum            'C288 H312 Mn24 O96'
_chemical_formula_weight         6627.92
_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'
_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                   42.0383(12)
_cell_length_b                   42.0383(12)
_cell_length_c                   42.3916(14)
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.02
_cell_measurement_theta_min      2.41
_cell_volume                     64878(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            209043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        59.060
_diffrn_reflns_theta_max         59.060
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    5.971
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_description       Prism
_exptl_crystal_F_000             20448
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.697
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      2.183
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1393
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3894
_refine_ls_wR_factor_ref         0.4580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8160
_reflns_number_total             10407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07775_si_002.cif
_cod_data_source_block           ar159_sq
_cod_original_cell_volume        64878(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4132995
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.381
_shelx_res_checksum              23167
_shelx_hkl_checksum              72782
_shelx_fab_checksum              42910