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_1551392
_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), 10.5(C B11 H12), 13.5(C2 F6 N O4 S2), 7.5(C2 H3 N)'
_chemical_formula_sum            'C628.5 H496.5 B115.5 Co12 F81 N117 O54 S27'
_chemical_formula_weight         14912.23
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   48.517(5)
_cell_length_b                   48.517(5)
_cell_length_c                   64.134(7)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.5597401274
_cell_measurement_theta_min      1.28874970553
_cell_volume                     130740(2)
_computing_cell_refinement       'XIA2 0.4.0.331-g9691117'
_computing_data_collection
;
Diamond GDA
;
_computing_data_reduction        'XIA2 0.4.0.331-g9691117'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            98324
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        17.429
_diffrn_reflns_theta_max         17.429
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  1.01121062184
_exptl_absorpt_correction_T_min  0.993098199651
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.011: AIMLESS, version 0.5.25 : 06/04/16
Scaling & analysis of unmerged intensities, 
absorption correction using spherical harmonics

Run via XIA2 0.4.0.331-g9691117, 
DIALS 1.dev.193-g7bc7d43, 
DIALS/i19 0.80-gbdba547+p2
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prism
_exptl_crystal_F_000             45486
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2532
_refine_ls_number_reflns         19949
_refine_ls_number_restraints     6737
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1491
_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^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3782
_refine_ls_wR_factor_ref         0.3995
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10985
_reflns_number_total             19949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2758-s2.cif
_cod_data_source_block           fjr_sqd
_cod_original_cell_volume        130738(29)
_cod_original_formula_sum
'C628.50 H496.50 B115.50 Co12 F81 N117 O54 S27'
_cod_database_code               1551392
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.935