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_1551366
_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, 7.5(P F6), 11.5(C2 N O4 F6 S2), 4.5(C2 H3 N) 
;
_chemical_formula_sum            'C422 H343.5 Cl Co10 F114 N76 O46 P7.5 S23'
_chemical_formula_weight         10975.63
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                90.00
_cell_formula_units_Z            32
_cell_length_a                   70.5877(7)
_cell_length_b                   79.1494(10)
_cell_length_c                   80.8163(10)
_cell_measurement_reflns_used    116684
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      103.2
_cell_measurement_theta_min      1.1
_cell_volume                     451519(9)
_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
;
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_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       79
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            193576
_diffrn_reflns_theta_full        51.14
_diffrn_reflns_theta_max         51.14
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    4.151
_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    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             178208
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2375
_refine_ls_number_reflns         60253
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.763
_refine_ls_R_factor_all          0.3405
_refine_ls_R_factor_gt           0.2186
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5124
_refine_ls_wR_factor_ref         0.5616
_reflns_number_gt                25312
_reflns_number_total             60253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1407-s4.cif
_cod_data_source_block           iar5004
_cod_original_sg_symbol_H-M      Fddd
_cod_original_formula_sum        'C422 H343.50 Cl Co10 F114 N76 O46 P7.50 S23'
_cod_database_code               1551366