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_1575877
_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         'C6 H4 K3 N3 O11'
_chemical_formula_sum            'C6 H0.33 K3 N3 O11'
_chemical_formula_weight         407.73
_chemical_name_systematic        K-TNPG
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2025-05-07
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.7828(15)
_cell_length_b                   9.7828(15)
_cell_length_c                   11.823(2)
_cell_measurement_reflns_used    818
_cell_measurement_temperature    263.00
_cell_measurement_theta_max      23.024
_cell_measurement_theta_min      2.404
_cell_volume                     979.9(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      263.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'four circle kappa'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7215
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.404
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.1064 after correction.
The Ratio of minimum to maximum transmission is 0.5250.
The \l/2 correction factor is Not present.
;
_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    2.073
_exptl_crystal_description       block
_exptl_crystal_F_000             607
_exptl_crystal_preparation       'Thermoevaporative in-situ crystallization'
_exptl_crystal_recrystallization_method
'Thermoevaporative in-situ crystallization'
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2285
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                1988
_reflns_number_total             2285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04870b2.cif
_cod_data_source_block           k-tnpg
_cod_depositor_comments
'Adding full bibliography for 1575876--1575880.cif.'
_cod_original_cell_volume        979.9(4)
_cod_database_code               1575877
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
;
_shelx_res_checksum              48191
_olex2_exptl_crystal_mounting_method Mo
_olex2_submission_special_instructions 'No special instructions were received'