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_7121531
_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
'C199 H197 N41 O34 Cu, C6 H12 O6, 3(H2 O), 2(C F3 O3 S), C H4 O, 5.5(C H Cl3)'
_chemical_formula_sum            'C213.5 H224.5 Cl16.5 Cu F6 N41 O50 S2'
_chemical_formula_weight         4991.41
_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   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                115.13(3)
_cell_angle_beta                 109.03(3)
_cell_angle_gamma                92.21(3)
_cell_formula_units_Z            2
_cell_length_a                   22.943(5)
_cell_length_b                   25.222(5)
_cell_length_c                   27.356(6)
_cell_measurement_reflns_used    60570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      0.80
_cell_volume                     13255(7)
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       'X-nemo ESRF FIP'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_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 0
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  BM30
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7222
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            164227
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.222
_diffrn_reflns_theta_max         25.222
_diffrn_reflns_theta_min         0.948
_diffrn_source                   'ESRF FIP, BM30'
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       plate
_exptl_crystal_F_000             5176
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2981
_refine_ls_number_reflns         42281
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1690P)^2^+38.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34417
_reflns_number_total             42281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02360c2.cif
_cod_data_source_block           L2Cu_man_sq
_cod_original_cell_volume        13255(6)
_cod_original_formula_sum        'C213.50 H224.50 Cl16.50 Cu F6 N41 O50 S2'
_cod_database_code               7121531
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              89491
_shelx_fab_checksum              60598