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_1551368
_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
'C156 H132 Co4 N24, 8(C O3 F3 S), 10(C2 H3 N)'
_chemical_formula_sum            'C188 H168 Co4 F24 N34 O24 S8'
_chemical_formula_weight         4235.76
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   24.7578(2)
_cell_length_b                   24.7578(2)
_cell_length_c                   41.4172(10)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.0625
_cell_measurement_theta_min      3.1984
_cell_volume                     21985.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33549
_diffrn_reflns_theta_full        51.12
_diffrn_reflns_theta_max         51.12
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.061(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.1027
_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^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3019
_reflns_number_gt                5692
_reflns_number_total             7676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1407-s6.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        21985.4(6)
_cod_original_sg_symbol_Hall     'P -6c 2c'
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               1551368