Citric acid encapsulation by a double helical foldamer in competitive solvents.
Chandramouli, Nagula; Ferrand, Yann; Kauffmann, Brice; Huc, Ivan; Chemical communications (Cambridge, England) 52 (2016) 3939–3942; doi:10.1039/c6cc00190d

data_7118720
_publ_section_title
;
 Citric acid encapsulation by a double helical foldamer in competitive
 solvents.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3939
_journal_page_last               3942
_journal_paper_doi               10.1039/c6cc00190d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C428 H413 N84 O92'
_chemical_formula_weight         8205.40
_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-07 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                69.22(3)
_cell_angle_beta                 80.81(3)
_cell_angle_gamma                88.35(3)
_cell_formula_units_Z            2
_cell_length_a                   28.125(6)
_cell_length_b                   30.271(6)
_cell_length_c                   35.821(7)
_cell_measurement_reflns_used    23530
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4
_cell_measurement_theta_min      1.6
_cell_volume                     28134(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    SHELXLE
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SUPERFLIP
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'IP SPIDER'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1420
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            272720
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        47.237
_diffrn_reflns_theta_max         47.237
_diffrn_reflns_theta_min         1.336
_diffrn_source                   'RIGAU MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       prism
_exptl_crystal_F_000             8610
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform nHexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.000000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4050
_refine_ls_number_reflns         50700
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      12.322
_refine_ls_R_factor_all          0.2712
_refine_ls_R_factor_gt           0.1928
_refine_ls_shift/su_max          3.307
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4322
_refine_ls_wR_factor_ref         0.4585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23025
_reflns_number_total             50700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00190d2.cif
_cod_data_source_block           platon2_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118719--7118720.cif.
;
_cod_original_cell_volume        28134(11)
_cod_database_code               7118720
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              52461
_shelx_fab_checksum              27466