Chiral Organic Cages with a Triple-Stranded Helical Structure Derived from Helicene.
Malik, Abaid Ullah; Gan, Fuwei; Shen, Chengshuo; Yu, Na; Wang, Ruibin; Crassous, Jeanne; Shu, Mouhai; Qiu, Huibin; Journal of the American Chemical Society 140 (2018) 2769–2772; doi:10.1021/jacs.7b13512

data_4131960
_publ_section_title
;
 Chiral Organic Cages with a Triple-Stranded Helical Structure Derived
 from Helicene.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2769
_journal_page_last               2772
_journal_paper_doi               10.1021/jacs.7b13512
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C168 H138 N8 O6, 10/3(C H2 Cl2 ), 18(O)'
_chemical_formula_sum            'C171.33333 H144.66667 Cl6.66667 N8 O24'
_chemical_formula_weight         2935.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.904(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   47.641(3)
_cell_length_b                   21.1704(10)
_cell_length_c                   27.0403(12)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.01
_cell_measurement_theta_min      2.58
_cell_volume                     27172(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50681
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        61.164
_diffrn_reflns_theta_max         61.164
_diffrn_reflns_theta_min         2.373
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SDAABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9204
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
; 
 Flack x determined using 8737 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.193(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2837
_refine_ls_number_reflns         35965
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1513
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3637
_refine_ls_wR_factor_ref         0.3891
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.743
_reflns_Friedel_fraction_max     0.743
_reflns_number_gt                27006
_reflns_number_total             35965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13512_si_004.cif
_cod_data_source_block           C2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C514 H434 Cl20 N24 O72'
_cod_original_formula_weight         8807.83
_cod_original_formula_moiety         '3(C168 H138 N8 O6), 10(C H2 Cl2 ), 54(O)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4131960
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36352
_shelx_hkl_checksum              94437