Self-assembly of water-filled molecular saddles to generate diverse morphologies and high proton conductivity.
Pradhan, Nyaya Prakash; Gupta, Sweety; Ghosh, Swapnendu Narayan; Paul, Amit; Talukder, Santanu; Srivastava, Aasheesh; Nanoscale 16 (2024) 8427–8433; doi:10.1039/d4nr00456f

data_1571310
_publ_section_title
;
 Self-assembly of water-filled molecular saddles to generate diverse
 morphologies and high proton conductivity.
;
_journal_issue                   17
_journal_name_full               Nanoscale
_journal_page_first              8427
_journal_page_last               8433
_journal_paper_doi               10.1039/d4nr00456f
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'H2 O, C26 H22 N6 O2'
_chemical_formula_sum            'C26 H24 N6 O3'
_chemical_formula_weight         468.51
_chemical_name_systematic        P2Mac
_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_Int_Tables_number      14
_audit_creation_date             2021-12-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.932(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1491(13)
_cell_length_b                   8.2400(6)
_cell_length_c                   17.9700(13)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.69
_cell_volume                     2241.9(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.9965
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25853
_diffrn_reflns_point_group_measured_fraction_full 0.9965
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  29.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       irregular
_exptl_crystal_F_000             11077.356
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.3244
_refine_diff_density_min         -0.3407
_refine_diff_density_rms         0.0821
_refine_ls_d_res_high            0.7300
_refine_ls_d_res_low             8.9799
_refine_ls_goodness_of_fit_ref   1.0134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0134
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.3592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -20
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -14
_reflns_number_gt                3030
_reflns_number_total             6029
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nr00456f2.cif
_cod_data_source_block           P2Mac
_cod_depositor_comments          'Adding full bibliography for 1571310.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1571310
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 N6(H6), N2(H2)
2.b Free rotating group:
 O3(H3a,H3b)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C25(H25a,H25b)
2.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C20(H20), C19(H19), C6(H6a), C7(H7), C8(H8), C9(H9),
 C2(H2a), C1(H1), C27(H27), C13(H13), C14(H14), C15(H15), N5(H5), N3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'