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_4132996
_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 Cl8 Mn24 O102'
_chemical_formula_sum            'C288 H312 Cl8 Mn24 O102'
_chemical_formula_weight         7007.52
_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                   42.3190(8)
_cell_length_b                   42.3190(8)
_cell_length_c                   43.0661(13)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.73
_cell_measurement_theta_min      2.38
_cell_volume                     66794(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(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2775
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            94686
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        59.226
_diffrn_reflns_theta_max         59.226
_diffrn_reflns_theta_min         4.469
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    6.265
_exptl_absorpt_correction_T_max  0.26
_exptl_absorpt_correction_T_min  0.08
_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            Brown
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       Prism
_exptl_crystal_F_000             21552
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         10671
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.1329
_refine_ls_shift/su_max          0.008
_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          0.3480
_refine_ls_wR_factor_ref         0.4024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5012
_reflns_number_total             10671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07775_si_003.cif
_cod_data_source_block           ar563_sq
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4132996
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.146
_shelx_estimated_absorpt_t_max   0.255
_shelx_res_checksum              9545
_shelx_hkl_checksum              57033
_shelx_fab_checksum              30814