Stereochemical plasticity modulates cooperative binding in a CoII12L6 cuboctahedron
Felix J. Rizzuto; Jonathan R. Nitschke; Nature Chemistry 10 (2017) 903–908; doi:10.1038/nchem.2758

data_1551394
_publ_section_title
;
 Stereochemical plasticity modulates cooperative binding in a CoII12L6
 cuboctahedron
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              903
_journal_page_last               908
_journal_paper_doi               10.1038/nchem.2758
_journal_volume                  10
_journal_year                    2017
_chemical_formula_moiety
'(C576 H348 Co12 N96), 5.5(B F4), 18.5(C2 F6 N O4 S2), 2.5(C2 N H3)'
_chemical_formula_sum            'C618 H355.5 B5.5 Co12 F133 N117 O74 S37'
_chemical_formula_weight         15083.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.408(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.2042(9)
_cell_length_b                   54.2465(18)
_cell_length_c                   40.2935(9)
_cell_measurement_reflns_used    71169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.3730
_cell_measurement_theta_min      1.4260
_cell_volume                     87875(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Pilatus 2M detector on Crystal Logic diffractometer'
_diffrn_measurement_method       '\w  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            422285
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        15.365
_diffrn_reflns_theta_max         15.365
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.7361
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       prism
_exptl_crystal_F_000             30460
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6488
_refine_ls_number_reflns         41581
_refine_ls_number_restraints     18226
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1492
_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^)+(0.2000P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3951
_refine_ls_wR_factor_ref         0.4133
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30511
_reflns_number_total             41581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2758-s4.cif
_cod_data_source_block           fjr2b_a_sqd
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C618 H355.50 B5.50 Co12 F133 N117 O74 S37'
_cod_database_code               1551394
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.947
_platon_squeeze_void_probe_radius 1.20