A highly stable hydrogen-bonded organic framework for hydrogen storage
Song, Jeong Hwa; Jeon, Byeong Hak; Kang, Dong Won; CrystEngComm 26 (2024) 2342–2345; doi:10.1039/D4CE00245H

data_7248440
_publ_section_title
;
 A highly stable hydrogen-bonded organic framework for hydrogen storage
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2342
_journal_page_last               2345
_journal_paper_doi               10.1039/D4CE00245H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H20 N6 O6'
_chemical_formula_sum            'C16 H20 N6 O6'
_chemical_formula_weight         392.38
_chemical_name_systematic        (H2dobpdc)(GuaH)2
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-03-02 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8040(10)
_cell_length_b                   18.247(4)
_cell_length_c                   9.818(2)
_cell_measurement_temperature    100(2)
_cell_volume                     835.1(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.831
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7449
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.446
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    0.116
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       rod
_exptl_crystal_F_000             412
_exptl_crystal_preparation       'hydrogen storage'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, methanol'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.31(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1703P)^2^+0.2142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2750
_reflns_number_total             2859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00245h2.cif
_cod_data_source_block           P2(1)_N_a
_cod_depositor_comments          'Adding full bibliography for 7248440.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248440
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              86284