Programmed hierarchical radial association of anisotropic foldamer assemblies.
Jeong, Rokam; Eom, Jae-Hoon; Gong, Jintaek; Kang, Minsang; Kim, Jaewook; Lee, Hee-Seung; Nanoscale 14 (2022) 1700–1705; doi:10.1039/d1nr05135k

data_1565845
_publ_section_title
;
 Programmed hierarchical radial association of anisotropic foldamer
 assemblies.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              1700
_journal_page_last               1705
_journal_paper_doi               10.1039/d1nr05135k
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C45 N7 O10 S'
_chemical_formula_weight         830.59
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32'
_audit_creation_date             2018-07-30T07:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2018-07-30T07:04  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   14.33767(6)
_cell_length_b                   14.33767
_cell_length_c                   21.39635(14)
_cell_volume                     3809.14(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2018-07-30T07:04|(AB)3CYSSH_C03|Jintaek_Gong|9B_HRPD
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        74.735
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        13748
_pd_phase_name                   '(AB)3Cys(SH) Foldecture'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        74.735
_pd_proc_2theta_range_min        6.0
_pd_proc_info_datetime           2018-07-30T07:04:16
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    647.115     2:    1.67829     3:    2.84180     4:   -6.55014    
      5:    2.47887     6:   -4.08743    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.03219  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.90934, Max=   1.04867
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.000
 #4(GP)   =    0.186 #5(LX)   =    1.384 #6(ptec) =     0.00
 #7(trns) =    -1.43 #8(shft) =  -0.3853 #9(sfec) =     0.00
 #10(S/L) =   0.0107 #11(H/L) =   0.0107 #12(eta) =   0.1064
 #13(S400 ) =  2.4E-03 #14(S004 ) =  1.2E-04 #15(S202 ) =  3.4E-04
 #16(S310 ) = -1.6E-05 #17(S211 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0527
_pd_proc_ls_prof_wR_expected     0.0341
_pd_proc_ls_prof_wR_factor       0.0720
_pd_proc_number_of_points        13748
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_restraints     193
_refine_ls_R_Fsqd_factor         0.16238
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.252
_reflns_d_resolution_low         12.417
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_total             1369
_cod_data_source_file            d1nr05135k2.cif
_cod_data_source_block           (AB)3CYSSH_C03_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (97 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (132 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1565845.cif.
;
_cod_original_cell_volume        3809.15(4)
_cod_database_code               1565845
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000