Supramolecular gels based on boronate esters and imidazolyl donors.
Luisier, N.; Scopelliti, R.; Severin, K.; Soft matter 12 (2016) 588–593; doi:10.1039/c5sm02298c

data_1540451
_publ_section_title
;
 Supramolecular gels based on boronate esters and imidazolyl donors.
;
_journal_issue                   2
_journal_name_full               'Soft matter'
_journal_page_first              588
_journal_page_last               593
_journal_paper_doi               10.1039/c5sm02298c
_journal_volume                  12
_journal_year                    2016
_chemical_formula_moiety         'C16 H13 B Cl2 N2 O2'
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_chemical_name_systematic
'Adduct of N-methylimidazole and 5,6-dichloro-2-phenylbenzo[d][1,3,2]dioxaborole'
_space_group_IT_number           14
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_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.988(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   14.2602(5)
_cell_length_c                   11.2083(5)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1985
_cell_measurement_theta_min      2.8511
_cell_volume                     1628.35(13)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         29.26
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_exptl_absorpt_coefficient_mu    0.408
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.342
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_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.5990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                2845
_reflns_number_total             3849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sm02298c2.cif
_cod_data_source_block           nl-mlm
_cod_depositor_comments
'Adding full bibliography for 1540448--1540453.cif.'
_cod_original_cell_volume        1628.35(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1540451
_publcif_datablock.id            {ba8c223b-6a36-4a44-af71-8c6834ed2264}