Tunable mechanics and energetics in structurally diverse TNPG-based metal organic networks.
Karak, Shayan; Khata, Soubhik; Ahmad, Shamim; Yadav, Abhishek Kumar; AlMasoud, Najla; Alomar, Taghrid S.; Dharavath, Srinivas; Reddy, C. Malla; Banerjee, Rahul; Chemical science 16 (2025) 21508–21517; doi:10.1039/d5sc04870b

data_1575878
_publ_section_title
;
 Tunable mechanics and energetics in structurally diverse TNPG-based metal
 organic networks.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              21508
_journal_page_last               21517
_journal_paper_doi               10.1039/d5sc04870b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C12 Li6 N6 O18'
_chemical_formula_sum            'C12 H6.8 Li6 N6 O21.4'
_chemical_formula_weight         619.07
_chemical_name_systematic        Li-TNPG
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2025-05-08
_audit_creation_method
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                85.450(3)
_cell_angle_beta                 85.74
_cell_angle_gamma                82.94
_cell_formula_units_Z            2
_cell_length_a                   3.3844(3)
_cell_length_b                   13.7682(15)
_cell_length_c                   22.793(3)
_cell_measurement_temperature    304(2)
_cell_volume                     1048.5(2)
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution
'olex2.solve 1.5-ac6-016 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      304.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48017
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    0.185
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_preparation       'Thermoevaporative in-situ crystallization'
_exptl_crystal_recrystallization_method
'Thermoevaporative in-situ crystallization'
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+2.5152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1954
_reflns_number_total             3790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04870b2.cif
_cod_data_source_block           li-tnpg
_cod_depositor_comments
'Adding full bibliography for 1575876--1575880.cif.'
_cod_original_formula_sum        'C12 H6.80 Li6 N6 O21.40'
_cod_database_code               1575878
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Li1) = Uanis(Li3) = Uanis(Li4) = Uanis(Li2)
2. Others
 Fixed Sof: Li1(0.5) Li2(0.5) Li3(0.5) Li4(0.5)
;
_shelx_res_checksum              28135
_shelx_fab_checksum              30359
_olex2_submission_special_instructions 'No special instructions were received'