Carbohydrate binding through first- and second-sphere coordination within aromatic oligoamide metallofoldamers
Mateus, Pedro; Wicher, Barbara; Ferrand, Yann; Huc, Ivan; Chemical Communications  (2018) –; doi:10.1039/C8CC02360C

data_7121532
_publ_section_title
;
 Carbohydrate binding through first- and second-sphere coordination within
 aromatic oligoamide metallofoldamers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC02360C
_journal_year                    2018
_chemical_formula_moiety
'2(C161 H151 N35 O26 K), 2(C4 H10 O4), 2(C1 F3 O3 S), C6 H5 Cl, C2 H3 N, 4(C H Cl3), 2(O)'
_chemical_formula_sum            'C344 H334 Cl13 F6 K2 N71 O68 S2'
_chemical_formula_weight         7267.97
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-03-23 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   65.2962(7)
_cell_length_b                   65.2962(7)
_cell_length_c                   42.3749(9)
_cell_measurement_reflns_used    50000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2
_cell_volume                     180669(5)
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_collection       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction
'CrysAlisPro 1.171.38.43, Rigaku Oxford Diffraction, 2015'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXD (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            286172
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        61.279
_diffrn_reflns_theta_max         61.279
_diffrn_reflns_theta_min         1.837
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       plate
_exptl_crystal_F_000             60544
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3818
_refine_ls_number_reflns         68620
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      2.165
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.1496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.3780
_refine_ls_wR_factor_ref         0.4041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38298
_reflns_number_total             68620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02360c2.cif
_cod_data_source_block           1-K+_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7121532
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              97766
_shelx_fab_checksum              85901