Development of super-heat-resistant purine-based coordination polymers for applications in energetic materials.
Tariq, Qamar-Un-Nisa; Tariq, Maher-Un-Nisa; Manzoor, Saira; Yu, Qiyao; Zhang, Jian-Guo; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12454–12462; doi:10.1039/d5dt01509j

data_7719176
_publ_section_title
;
 Development of super-heat-resistant purine-based coordination polymers
 for applications in energetic materials.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12454
_journal_page_last               12462
_journal_paper_doi               10.1039/d5dt01509j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C10 H14 Ag2 N16 O12'
_chemical_formula_weight         766.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-03-05 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                86.286(3)
_cell_angle_beta                 89.118(3)
_cell_angle_gamma                66.436(2)
_cell_formula_units_Z            1
_cell_length_a                   6.1409(5)
_cell_length_b                   7.4061(7)
_cell_length_c                   12.8931(11)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.304
_cell_measurement_theta_min      3.167
_cell_volume                     536.32(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2604
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.6839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                1579
_reflns_number_total             1846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt01509j2.cif
_cod_data_source_block           230312d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719175--7719176.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7719176