Structural features and molecular aggregations of designed triple-stranded β-sheets in single crystals.
Bandyopadhyay, Anupam; Misra, Rajkumar; Gopi, Hosahudya N.; Chemical communications (Cambridge, England) 52 (2016) 4938–4941; doi:10.1039/c6cc00127k

data_7118843
_publ_section_title
;
 Structural features and molecular aggregations of designed
 triple-stranded \b-sheets in single crystals.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4938
_journal_page_last               4941
_journal_paper_doi               10.1039/c6cc00127k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C86 H132 N16 O16'
_chemical_formula_sum            'C86 H132 N16 O16'
_chemical_formula_weight         1646.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-19 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.9040(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1965(4)
_cell_length_b                   21.9607(7)
_cell_length_c                   16.3804(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4738.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57699
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.791
_diffrn_reflns_theta_max         66.791
_diffrn_reflns_theta_min         2.907
_exptl_absorpt_coefficient_mu    0.652
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             2090
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 4912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         16610
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1936P)^2^+1.9140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                13058
_reflns_number_total             16610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00127k2.cif
_cod_data_source_block           RA01_0m_a
_cod_depositor_comments
'Adding full bibliography for 7118843--7118844.cif.'
_cod_database_code               7118843
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59956