Supramolecular Hydrogel Derived from A C3-symmetric Boronic acid Derivative for Stimuli Responsive Release of Insulin and Doxorubicin.
Sarkar, Koushik; Dastidar, Parthasarathi; Langmuir : the ACS journal of surfaces and colloids  (2017) –; doi:10.1021/acs.langmuir.7b03326

data_4514322
_publ_section_title
;
 Supramolecular Hydrogel Derived from A C3-symmetric Boronic acid
 Derivative for Stimuli Responsive Release of Insulin and Doxorubicin.
;
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_paper_doi               10.1021/acs.langmuir.7b03326
_journal_year                    2017
_chemical_formula_moiety         'C21 H18 B3 N3 O6'
_chemical_formula_sum            'C21 H18 B3 N3 O6'
_chemical_formula_weight         441.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            56
_cell_length_a                   31.2369(2)
_cell_length_b                   44.0844(4)
_cell_length_c                   29.4269(2)
_cell_measurement_reflns_used    85951
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.7840
_cell_measurement_theta_min      3.5950
_cell_volume                     40522.6(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            212294
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.357
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9b (Rigaku Oxford Diffraction, 2015)
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    0.998
_exptl_crystal_description       block
_exptl_crystal_F_000             12432
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4160
_refine_ls_number_reflns         67567
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1075P)^2^+73.0828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2210
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                61407
_reflns_number_total             67567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            la7b03326_si_002.cif
_cod_data_source_block           HG1
_cod_original_cell_volume        40522.5(5)
_cod_database_code               4514322
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.41(12) 0.59(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C01V(H01V), C037(H037), C03D(H03D), C03G(H03G), C044(H044), C048(H048),
 C04B(H04B), C04N(H04N), C04Q(H04Q), C04R(H04R), C04Y(H04Y), C052(H052),
 C053(H053), C055(H055), C057(H057), C058(H058), C059(H059), C05A(H05A),
 C05B(H05B), C05D(H05D), C05G(H05G), C05H(H05H), C05K(H05K), C05P(H05P),
 C05Q(H05Q), C05S(H05S), C05T(H05T), C05W(H05W), C05Z(H05Z), C062(H062),
 C065(H065), C066(H066), C068(H068), C069(H069), C06A(H06A), C06B(H06B),
 C06D(H06D), C06F(H06F), C06G(H06G), C06H(H06H), C06I(H06I), C06J(H06J),
 C06N(H06N), C06O(H06O), C06P(H06P), C06Q(H06Q), C06U(H06U), C06V(H06V),
 C06X(H06X), C06Z(H06Z), C070(H070), C072(H072), C075(H075), C078(H078),
 C079(H079), C07D(H07D), C07E(H07E), C07H(H07H), C07J(H07J), C07L(H07L),
 C07M(H07M), C07N(H07N), C07O(H07O), C07P(H07P), C07Q(H07Q), C07V(H07V),
 C07W(H07W), C07X(H07X), C081(H081), C083(H083), C086(H086), C087(H087),
 C088(H088), C089(H089), C08A(H08A), C08D(H08D), C08E(H08E), C08G(H08G),
 C08H(H08H), C08I(H08I), C08J(H08J), C08M(H08M), C08P(H08P), C08R(H08R),
 C08T(H08T), C08W(H08W), C08X(H08X), C08Y(H08Y), C08Z(H08Z), C090(H090),
 C091(H091), C095(H095), C096(H096), C097(H097), C099(H099), C09J(H09J),
 C09K(H09K), C09M(H09M), C09N(H09N), C09Q(H09Q), C09R(H09R), C09T(H09T),
 C09X(H09X), C09Y(H09Y), C09Z(H09Z), C0A1(H0A1), C0A2(H0A2), C0A3(H0A3),
 C0A4(H0A4), C0A6(H0A6), C0A7(H0A7), C0A8(H0A8), C0A9(H0A9), C0AA(H0AA),
 C0AB(H0AB), C0AC(H0AC), C0AD(H0AD), C0AE(H0AE), C0AG(H0AG), C0AH(H0AH),
 C0AI(H0AI), C0AJ(H0AJ), C0AL(H0AL), C0AM(H0AM), C0AN(H0AN), C0AO(H0AO),
 C0AP(H0AP), C0AQ(H0AQ), C0AS(H0AS), C0AV(H0AV), C0AW(H0AW), C0AX(H0AX),
 C0B1(H0B1), C0B7(H0B7), C0BA(H0BA), C0BC(H0BC), C0BD(H0BD), C0BF(H0BF),
 C0BH(H0BH), C0BI(H0BI), C0BN(H0BN), C0BO(H0BO), C0BR(H0BR), C0BT(H0BT),
 C0BV(H0BV), C0BW(H0BW), C0BX(H0BX), C0BY(H0BY), C0BZ(H0BZ), C0C0(H0C0),
 C0C4(H0C4), C0C8(H0C8), C0C9(H0C9), C0CA(H0CA), C0CD(H0CD), C0CE(H0CE),
 C0CG(H0CG), C0CH(H0CH), C0CI(H0CI), C0CM(H0CM), C0CQ(H0CQ), C0CS(H0CS),
 C0CW(H0CW), C0D4(H0D4), C0DQ(H0DQ), C0DX(H0DX), C0E3(H0E3), C0EK(H0EK)
;
_shelx_res_checksum              45306
_shelx_hkl_checksum              32183
_shelx_fab_checksum              75506
_olex2_submission_special_instructions 'No special instructions were received'