Anion binding and fluoride ion induced conformational changes in bisurea receptors
Shu, Xi; Fan, Yu; Li, Shoujian; Jin, Yongdong; Xia, Chuanqin; Huang, Chao; New Journal of Chemistry 44 (2020) 2033–2045; doi:10.1039/C9NJ05785D

data_7059212
_publ_section_title
;
 Anion binding and fluoride ion induced conformational changes in bisurea
 receptors
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2033
_journal_page_last               2045
_journal_paper_doi               10.1039/C9NJ05785D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '2(C21 H17 N5 O4)'
_chemical_formula_sum            'C42 H34 N10 O8'
_chemical_formula_weight         806.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-07-31 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                77.077(7)
_cell_angle_beta                 87.942(7)
_cell_angle_gamma                78.291(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0589(9)
_cell_length_b                   12.8100(9)
_cell_length_c                   15.9508(13)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    295.0(3)
_cell_measurement_theta_max      70.6230
_cell_measurement_theta_min      5.0640
_cell_volume                     1961.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
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_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            EosS2
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_diffrn_measurement_details
;
  1 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000  -90.0000 84

  2 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000   30.0000 74

  4 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000    0.0000 74

  5 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000    0.0000 88

  6 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -38.0000   30.0000 88

  7 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  150.0000 94

  8 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000  -60.0000 84

  9 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000 -150.0000 84

 10 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  -60.0000 94

 11 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

 12 omega   38.00   91.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

 13 omega  100.00  178.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 78

 14 omega   38.00  116.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 78

 15 omega   39.00  109.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

 16 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

 17 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

 18 omega   91.00  176.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85

 19 omega   91.00  176.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

 20 omega   38.00   91.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

 21 omega   38.00  116.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

 22 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

 23 omega   39.00  109.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 70

 24 omega   41.00  126.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 85

 25 omega   70.00  178.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 108

 26 omega   38.00  116.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 78

 27 omega    0.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   94.0000   57.3749 26

 28 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000 -150.0000 84

 29 omega    0.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   94.0000  114.6130 26

 30 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000  120.0000 84

 31 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  -30.0000 94

 32 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000   90.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0131625000
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_diffrn_orient_matrix_UB_21      0.1244618000
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_diffrn_orient_matrix_UB_33      -0.0028061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_number            21475
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_diffrn_reflns_theta_max         73.886
_diffrn_reflns_theta_min         4.489
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.308
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4565
_reflns_number_total             7653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05785d2.cif
_cod_data_source_block           hc-sx-3-no3
_cod_depositor_comments
;Adding full bibliography for 7059208--7059212.cif.

 Adding full bibliography for 7059208--7059212.cif.
;
_cod_database_code               7059212
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N007(H007), N009(H009), N00A(H00A), N00C(H00C), N00E(H00E), N00G(H00G),
 N00H(H00H), N00I(H00I), C00P(H00P), C00V(H00V), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O)
;
_shelx_res_checksum              90289
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2017-03-31
_olex2_submission_special_instructions 'No special instructions were received'