Crystal structure of a complex between β-glucopyranose and a macrocyclic receptor with dendritic multicharged water solubilizing chains.
Mandal, Pradeep K.; Kauffmann, Brice; Destecroix, Harry; Ferrand, Yann; Davis, Anthony P.; Huc, Ivan; Chemical communications (Cambridge, England) 52 (2016) 9355–9358; doi:10.1039/c6cc04466b

data_7124762
_publ_section_title
;
 Crystal structure of a complex between \b-glucopyranose and a macrocyclic
 receptor with dendritic multicharged water solubilizing chains.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9355
_journal_page_last               9358
_journal_paper_doi               10.1039/c6cc04466b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C798 H638 Ca17 N72 O322'
_chemical_formula_weight         17221.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-27 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   44.593(9)
_cell_length_b                   51.642(10)
_cell_length_c                   38.959(8)
_cell_measurement_reflns_used    34987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.595
_cell_measurement_theta_min      0.587
_cell_volume                     85751(3)
_computing_cell_refinement       'XDS package (Kabsch 2010)'
_computing_data_collection       'XDS package (Kabsch 2010)'
_computing_data_reduction        'XDS package (Kabsch 2010)'
_computing_molecular_graphics    'SHELXLE (Dittrich, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'ADSC Q315r'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '\^A?diffractometer horizontal spindle axis'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.8726
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
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_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
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_diffrn_reflns_number            461296
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         23.595
_diffrn_reflns_theta_min         0.587
_diffrn_source                   'ESRF FIP BM30A'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.667
_exptl_crystal_description       prism
_exptl_crystal_F_000             17916
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_exptl_crystal_size_min          0.1
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_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1428
_refine_ls_shift/su_max          3.105
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4199
_refine_ls_wR_factor_ref         0.4574
_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           davis_capsule_sq_sq
_cod_original_cell_volume        85753(32)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7124762
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_shelx_res_checksum              22200
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