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_7121530
_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
'C161 H151 O26 N35 Cu, H2 O, C4 H10 O4, 2(C1 S1 F3 O3), 8.07(C H Cl3), 3.37 O'
_chemical_formula_sum            'C175.07 H171.07 Cl24.21 Cu F6 N35 O40.37 S2'
_chemical_formula_weight         4511.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 120.162(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.66(2)
_cell_length_b                   20.107(7)
_cell_length_c                   48.86(2)
_cell_measurement_reflns_used    82303
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.0
_cell_measurement_theta_min      1.5
_cell_volume                     42182(3)
_computing_cell_refinement       'CrystalClear 1.36'
_computing_data_collection       'CrystalClear 1.36'
_computing_data_reduction        'CrystalClear 1.36'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.1719
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            79780
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        55.093
_diffrn_reflns_theta_max         55.093
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear 1.36'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       plate
_exptl_crystal_F_000             18528
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.000021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.764
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1993
_refine_ls_number_reflns         25634
_refine_ls_number_restraints     919
_refine_ls_restrained_S_all      1.734
_refine_ls_R_factor_all          0.2786
_refine_ls_R_factor_gt           0.1625
_refine_ls_shift/su_max          0.000
_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          0.3768
_refine_ls_wR_factor_ref         0.4109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10516
_reflns_number_total             25634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02360c2.cif
_cod_data_source_block           L2Cu_th
_cod_depositor_comments
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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_original_cell_volume        42179(30)
_cod_database_code               7121530
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              19050