Selective recognition of choline phosphate by tripodal hexa-urea receptors with dual binding sites: crystal and solution evidence
Zuo, Wei; Jia, Chuandong; Zhang, Huizheng; Zhao, Yanxia; Yang, Xiao-Juan; Wu, Biao; Chemical Science  (2019) –; doi:10.1039/C8SC04338H

data_1550418
_publ_section_title
;
 Selective recognition of choline phosphate by tripodal hexa-urea
 receptors with dual binding sites: crystal and solution evidence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04338H
_journal_year                    2019
_chemical_formula_sum            'C142 H201 N36 O33 P2'
_chemical_formula_weight         3002.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.257(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.7938(8)
_cell_length_b                   18.9289(4)
_cell_length_c                   23.1163(8)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.17
_cell_volume                     8701.5(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62489
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         2.231
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             3198
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7452
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.740
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_refine_diff_density_rms         0.053
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_refine_ls_R_factor_all          0.1211
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_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^)+(0.0200P)^2^+10.9519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11452
_reflns_number_total             15239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04338h2.cif
_cod_data_source_block           2
_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               1550418
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              33619