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_1575880
_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_absolute_configuration unk
_chemical_formula_moiety         'C6 N3 Na3 O11, 1.4[H2O]'
_chemical_formula_sum            'C6 H4 N3 Na3.05 O11'
_chemical_formula_weight         364.231
_chemical_name_systematic        Na-TNPG
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_symmetry_Int_Tables_number      32
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-27
_audit_creation_method
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_audit_update_record
;
2025-08-27 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5292(13)
_cell_length_b                   25.354(2)
_cell_length_c                   3.3860(3)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      2.201
_cell_volume                     1161.46(18)
_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
'olex2.refine 1.5-ac6-016 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            13860
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9970
_diffrn_reflns_theta_full        25.0189
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.8831.
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    2.083
_exptl_crystal_description       block
_exptl_crystal_F_000             731.318
_exptl_crystal_preparation       Complexation
_exptl_crystal_recrystallization_method
'Thermoevaporative in-situ crystallization'
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.9351
_refine_diff_density_min         -0.9245
_refine_diff_density_rms         0.1235
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_d_res_high            0.8403
_refine_ls_d_res_low             9.2505
_refine_ls_goodness_of_fit_ref   1.0558
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.0546
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+8.5326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              30
_reflns_limit_k_min              -29
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_gt                1972
_reflns_number_total             2019
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc04870b2.cif
_cod_data_source_block           dmcm29
_cod_depositor_comments
'Adding full bibliography for 1575876--1575880.cif.'
_cod_original_cell_volume        1161.45(18)
_cod_original_sg_symbol_Hall     ' P 2 -2ab'
_cod_database_code               1575880
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O00I-H00c \\sim O00I-H00d \\sim O00H-H00b \\sim O00H-H00a
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00L) = Uanis(C00J) = Uanis(C00M)
4. Others
 Fixed Sof: Na01(0.9) Na02(0.9) Na00(0.75)
5.a Secondary CH2 refined with riding coordinates:
 O00H(H00a,H00b)
;
_olex2_exptl_crystal_mounting_method Mo
_olex2_submission_original_sample_id DMCM29
_olex2_submission_special_instructions 'No special instructions were received'