#------------------------------------------------------------------------------
#$Date: 2021-03-20 07:29:04 +0200 (Sat, 20 Mar 2021) $
#$Revision: 263201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242482
loop_
_publ_author_name
'Liao, Lieqiang'
'Jia, Xinjian'
'Lou, Haoxiang'
'Zhong, Jinlian'
'Liu, Huijin'
'Ding, Shunming'
'Chen, Chao'
'Hong, Sanguo'
'Luo, Xuzhong'
_publ_section_title
;
 Supramolecular gel formation regulated by water content in organic
 solvents: self-assembly mechanism and biomedical applications
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11519
_journal_page_last               11528
_journal_paper_doi               10.1039/D1RA00647A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C17 H13 N5 O2, H2 O'
_chemical_formula_sum            'C17 H15 N5 O3'
_chemical_formula_weight         337.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.159(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6401(3)
_cell_length_b                   8.4503(2)
_cell_length_c                   13.3398(3)
_cell_measurement_reflns_used    6332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.2380
_cell_measurement_theta_min      3.2700
_cell_volume                     1528.42(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.523
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    0.868
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1837
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+40.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4051
_refine_ls_wR_factor_ref         0.4077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3024
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00647a2.cif
_cod_data_source_block           pc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242482
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5151(3) 0.4038(6) 0.3893(4) 0.0167(10) Uani 1 1 d . . . . .
N2 N 0.3496(4) -0.1481(6) 0.2889(4) 0.0148(12) Uani 1 1 d . . . . .
N3 N 0.9767(4) 0.2755(8) 0.5118(4) 0.0232(14) Uani 1 1 d . U . . .
H3 H 0.9243 0.2607 0.4524 0.028 Uiso 1 1 calc R U . . .
N4 N 0.7631(4) 0.6036(7) 0.6243(4) 0.0186(13) Uani 1 1 d . . . . .
N5 N 1.2300(4) 0.0329(6) 0.5169(4) 0.0127(6) Uani 1 1 d . . . . .
N6 N 0.5911(3) 0.1613(6) 0.4174(4) 0.0128(11) Uani 1 1 d . . . . .
H6 H 0.6492 0.1148 0.4423 0.015 Uiso 1 1 calc R U . . .
O7 O 1.0346(4) 0.4149(8) 0.6707(4) 0.0381(15) Uani 1 1 d . U . . .
O2 O 0.8423(4) 0.2570(9) 0.7974(4) 0.0408(16) Uani 1 1 d G U . . .
H2A H 0.8536 0.3545 0.7915 0.061 Uiso 1 1 d G U . . .
H2B H 0.7823 0.2449 0.7895 0.061 Uiso 1 1 d G U . . .
C9 C 0.5218(4) -0.1016(7) 0.3844(5) 0.0138(6) Uani 1 1 d . . . . .
H9 H 0.5858 -0.1438 0.4220 0.017 Uiso 1 1 calc R U . . .
C10 C 1.1477(4) 0.1847(7) 0.6116(5) 0.0127(6) Uani 1 1 d . . . . .
H10 H 1.1502 0.2295 0.6779 0.015 Uiso 1 1 calc R U . . .
C11 C 0.5900(4) 0.3229(7) 0.4271(5) 0.0095(6) Uani 1 1 d . . . . .
C12 C 0.5079(4) 0.0629(7) 0.3714(5) 0.0138(6) Uani 1 1 d . . . . .
C13 C 0.7779(4) 0.3437(7) 0.4996(5) 0.0095(6) Uani 1 1 d . . . . .
H13 H 0.7828 0.2564 0.4570 0.011 Uiso 1 1 calc R U . . .
C14 C 0.9649(4) 0.3702(10) 0.5886(5) 0.0228(16) Uani 1 1 d . . . . .
C15 C 1.0631(4) 0.1992(7) 0.5172(5) 0.0127(6) Uani 1 1 d . . . . .
C16 C 0.8632(4) 0.4224(9) 0.5699(5) 0.0195(15) Uani 1 1 d . . . . .
C17 C 0.4120(4) 0.1201(7) 0.3151(5) 0.0138(6) Uani 1 1 d . . . . .
H17 H 0.3988 0.2301 0.3037 0.017 Uiso 1 1 calc R U . . .
C18 C 0.6862(4) 0.3986(7) 0.4948(5) 0.0095(6) Uani 1 1 d . . . . .
C19 C 0.4423(4) -0.2007(7) 0.3425(5) 0.0138(6) Uani 1 1 d . . . . .
H19 H 0.4529 -0.3116 0.3516 0.017 Uiso 1 1 calc R U . . .
C20 C 0.6821(4) 0.5268(7) 0.5564(5) 0.0095(6) Uani 1 1 d . . . . .
H20 H 0.6191 0.5636 0.5511 0.011 Uiso 1 1 calc R U . . .
C21 C 0.8500(5) 0.5480(9) 0.6292(5) 0.0190(15) Uani 1 1 d . U . . .
H21 H 0.9076 0.5991 0.6775 0.023 Uiso 1 1 calc R U . . .
C22 C 1.1477(5) 0.0448(10) 0.4278(5) 0.0227(16) Uani 1 1 d . . . . .
H22 H 1.1470 -0.0039 0.3634 0.027 Uiso 1 1 calc R U . . .
C23 C 1.2273(4) 0.1040(7) 0.6059(5) 0.0127(6) Uani 1 1 d . . . . .
H23 H 1.2849 0.0980 0.6701 0.015 Uiso 1 1 calc R U . . .
C24 C 0.3370(4) 0.0075(7) 0.2769(5) 0.0138(6) Uani 1 1 d . . . . .
H24 H 0.2718 0.0451 0.2392 0.017 Uiso 1 1 calc R U . . .
C25 C 1.0642(5) 0.1231(12) 0.4240(6) 0.033(2) Uani 1 1 d . . . . .
H25 H 1.0075 0.1258 0.3587 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 N2 C19 117.1(5) . . ?
C14 N3 C15 127.0(5) . . ?
C21 N4 C20 116.2(6) . . ?
C22 N5 C23 115.7(5) . . ?
C11 N6 C12 126.1(5) . . ?
C19 C9 C12 119.5(5) . . ?
C23 C10 C15 118.3(6) . . ?
O1 C11 N6 123.8(5) . . ?
O1 C11 C18 120.0(5) . . ?
N6 C11 C18 116.1(5) . . ?
C17 C12 C9 118.4(5) . . ?
C17 C12 N6 123.7(5) . . ?
C9 C12 N6 117.9(5) . . ?
C18 C13 C16 117.8(6) . . ?
O7 C14 N3 123.2(6) . . ?
O7 C14 C16 119.8(6) . . ?
N3 C14 C16 116.9(5) . . ?
N3 C15 C10 124.3(6) . . ?
N3 C15 C25 118.6(5) . . ?
C10 C15 C25 117.0(6) . . ?
C21 C16 C13 117.6(6) . . ?
C21 C16 C14 118.8(6) . . ?
C13 C16 C14 123.5(6) . . ?
C24 C17 C12 116.8(5) . . ?
C20 C18 C13 119.4(5) . . ?
C20 C18 C11 117.0(5) . . ?
C13 C18 C11 123.6(5) . . ?
N2 C19 C9 123.0(6) . . ?
N4 C20 C18 123.5(6) . . ?
N4 C21 C16 125.4(6) . . ?
N5 C22 C25 124.0(6) . . ?
N5 C23 C10 125.3(5) . . ?
N2 C24 C17 125.2(5) . . ?
C22 C25 C15 119.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.228(7) . ?
N2 C24 1.329(8) . ?
N2 C19 1.348(7) . ?
N3 C14 1.361(9) . ?
N3 C15 1.397(8) . ?
N4 C21 1.334(9) . ?
N4 C20 1.356(7) . ?
N5 C22 1.339(7) . ?
N5 C23 1.345(9) . ?
N6 C11 1.372(8) . ?
N6 C12 1.410(8) . ?
O7 C14 1.241(8) . ?
C9 C19 1.371(8) . ?
C9 C12 1.407(8) . ?
C10 C23 1.376(9) . ?
C10 C15 1.400(8) . ?
C11 C18 1.499(8) . ?
C12 C17 1.405(8) . ?
C13 C18 1.399(8) . ?
C13 C16 1.413(8) . ?
C14 C16 1.482(9) . ?
C15 C25 1.405(10) . ?
C16 C21 1.380(10) . ?
C17 C24 1.396(8) . ?
C18 C20 1.375(8) . ?
C22 C25 1.374(10) . ?
