Anion-induced reconstitution of a self-assembling system to express a chloride-binding Co10L15 pentagonal prism
Imogen A. Riddell; Maarten M. J. Smulders; Jack K. Clegg; Yana R. Hristova; Boris Breiner; John D. Thoburn; Jonathan R. Nitschke; Nature Chemistry 4 (2012) 751–756; doi:10.1038/nchem.1407

data_1551365
_publ_section_title
;
 Anion-induced reconstitution of a self-assembling system to express a
 chloride-binding Co10L15 pentagonal prism
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              751
_journal_page_last               756
_journal_paper_doi               10.1038/nchem.1407
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety         'C390 H330 Cl Co10 N60, 19(Cl O4)'
_chemical_formula_sum            'C390 H330 Cl20 Co10 N60 O76'
_chemical_formula_weight         8371.44
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.469(4)
_cell_length_b                   31.178(6)
_cell_length_c                   34.437(7)
_cell_measurement_reflns_used    564434
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      1.02
_cell_volume                     22885(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1457
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41404
_diffrn_reflns_theta_full        17.23
_diffrn_reflns_theta_max         17.23
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         12954
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.424
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.1570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3787
_refine_ls_wR_factor_ref         0.4130
_reflns_number_gt                7752
_reflns_number_total             12954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1407-s3.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        22886(8)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               1551365