Phase dependent structural perturbation of a robust multicomponent assembled icosahedral array.
Ling, Irene; Kumari, Harshita; Mirzamani, Marzieh; Sobolev, Alexandre N.; Garvey, Christopher J.; Atwood, Jerry L.; Raston, Colin L.; Chemical communications (Cambridge, England) 54 (2018) 10824–10827; doi:10.1039/c8cc05650a

data_7122189
_publ_section_title
;
 Phase dependent structural perturbation of a robust multicomponent
 assembled icosahedral array.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10824
_journal_page_last               10827
_journal_paper_doi               10.1039/c8cc05650a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C63 H101 N Na2 O64 S8 Y2'
_chemical_formula_weight         2376.73
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   47.5183(6)
_cell_length_b                   47.5183
_cell_length_c                   25.9584(2)
_cell_measurement_reflns_used    85635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.27
_cell_measurement_theta_min      3.21
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0181637
_diffrn_orient_matrix_UB_12      0.0246396
_diffrn_orient_matrix_UB_13      -0.0433769
_diffrn_orient_matrix_UB_21      0.0327051
_diffrn_orient_matrix_UB_22      0.0068524
_diffrn_orient_matrix_UB_23      0.0230149
_diffrn_orient_matrix_UB_31      -0.0010334
_diffrn_orient_matrix_UB_32      -0.0273305
_diffrn_orient_matrix_UB_33      -0.0333514
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            352139
_diffrn_reflns_theta_full        67.39
_diffrn_reflns_theta_max         67.39
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    3.688
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             22068
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         20234
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2801
_refine_ls_wR_factor_ref         0.2900
_reflns_number_gt                16861
_reflns_number_total             20234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc05650a5.cif
_cod_data_source_block           cmpnd01
_cod_depositor_comments
'Adding full bibliography for 7122189--7122190.cif.'
_cod_original_cell_volume        50761.6(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7122189
_shelx_res_checksum              28335
_shelx_hkl_checksum              18344