Glucose selective bis-boronic acid click-fluor.
Zhai, Wenlei; Male, Louise; Fossey, John S.; Chemical communications (Cambridge, England) 53 (2017) 2218–2221; doi:10.1039/c6cc08534b

data_7119669
_publ_section_title
;
 Glucose selective bis-boronic acid click-fluor.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2218
_journal_page_last               2221
_journal_paper_doi               10.1039/c6cc08534b
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C36 H42 B2 N6 O4'
_chemical_formula_sum            'C36 H42 B2 N6 O4'
_chemical_formula_weight         644.37
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.237(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.27417(14)
_cell_length_b                   21.9593(5)
_cell_length_c                   12.6125(3)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2460
_cell_measurement_theta_min      4.0030
_cell_volume                     1727.42(7)
_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)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3537
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -50.00   29.00   1.0000    1.7900
omega____ theta____ kappa____ phi______ frames
    -      -42.5607   38.0000    0.0000 79

  2 omega   11.00   42.00   1.0000    1.7900
omega____ theta____ kappa____ phi______ frames
    -       42.5607   77.0000 -150.0000 31

  3 omega   84.00  157.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257   15.0000 -120.0000 73

  4 omega   79.00  109.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -94.0000 -120.0000 30

  5 omega   66.00   91.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -30.0000  -60.0000 25

  6 omega   42.00   71.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -45.0000  -30.0000 29

  7 omega   36.00   89.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -45.0000   30.0000 53

  8 omega   88.00  178.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257   30.0000  120.0000 90

  9 omega   52.00   79.00   1.0000    1.7900
omega____ theta____ kappa____ phi______ frames
    -       42.5607 -125.0000    0.0000 27

 10 omega   26.00  108.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -94.0000  -30.0000 82

 11 omega   57.00  122.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257 -125.0000 -180.0000 65

 12 omega   32.00   77.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -30.0000 -150.0000 45

 13 omega   32.00   63.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -30.0000  -60.0000 31

 14 omega   28.00   94.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -94.0000   60.0000 66

 15 omega   52.00   88.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -30.0000  150.0000 36

 16 omega   44.00  123.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -70.0000  167.0000 79

 17 omega   33.00   91.00   1.0000    7.1650
omega____ theta____ kappa____ phi______ frames
    -      106.6257  -30.0000   90.0000 58

 18 omega    6.00   76.00   1.0000    1.7900
omega____ theta____ kappa____ phi______ frames
    -       42.5607  -99.0000   90.0000 70

 19 omega  -46.00    1.00   1.0000    1.7900
omega____ theta____ kappa____ phi______ frames
    -      -42.5607   38.0000 -180.0000 47

 20 omega -120.00   -6.00   1.0000    1.7900
omega____ theta____ kappa____ phi______ frames
    -      -42.5607  -19.0000 -180.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.2156741000
_diffrn_orient_matrix_UB_12      0.0336589000
_diffrn_orient_matrix_UB_13      -0.0220583000
_diffrn_orient_matrix_UB_21      0.0680758000
_diffrn_orient_matrix_UB_22      0.0442928000
_diffrn_orient_matrix_UB_23      0.0923379000
_diffrn_orient_matrix_UB_31      0.0991200000
_diffrn_orient_matrix_UB_32      0.0427277000
_diffrn_orient_matrix_UB_33      -0.0780927000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11755
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_min         4.026
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       lath
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.3525
_exptl_crystal_size_mid          0.1382
_exptl_crystal_size_min          0.0809
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0494P)^2^+0.5923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2874
_reflns_number_total             3280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08534b2.cif
_cod_data_source_block           7a
_cod_database_code               7119669
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C36 H42 B2 N6 O4'
_reflns_odcompleteness_completeness 99.97
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              11395
_shelx_hkl_checksum              46823
_olex2_submission_special_instructions 'No special instructions were received'