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_7122190
_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_moiety         'C56 H84 Na2 O54 S8 Y2, 11(H2 O)'
_chemical_formula_sum            'C56 H106 Na2 O65 S8 Y2'
_chemical_formula_weight         2299.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                89.078(1)
_cell_angle_beta                 80.089(1)
_cell_angle_gamma                88.413(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1783(5)
_cell_length_b                   13.4788(6)
_cell_length_c                   27.6293(11)
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.46
_cell_measurement_theta_min      3.25
_cell_volume                     4465.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46897
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         72.45
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    4.636
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.957
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         16320
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0300P)^2^+42.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                16025
_reflns_number_total             16320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc05650a5.cif
_cod_data_source_block           cmpnd02
_cod_depositor_comments
'Adding full bibliography for 7122189--7122190.cif.'
_cod_database_code               7122190
_shelx_res_checksum              49477
_shelx_hkl_checksum              44906