Di-triazole boat conformation leads to metal–organic nanotube while chair conformation leads to coordination polymer
Nalaoh, Phattananawee; Jenkins, David M.; CrystEngComm 25 (2023) 4929–4933; doi:10.1039/D3CE00835E

data_7247266
_publ_section_title
;
 Di-triazole boat conformation leads to metal--organic nanotube while
 chair conformation leads to coordination polymer
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4929
_journal_page_last               4933
_journal_paper_doi               10.1039/D3CE00835E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C7 H10 Ag N4 O3'
_chemical_formula_sum            'C7 H10 Ag N4 O3'
_chemical_formula_weight         306.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-16 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.177(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.261(3)
_cell_length_b                   14.2526(16)
_cell_length_c                   7.7279(11)
_cell_measurement_reflns_used    5033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.86
_cell_volume                     2329.5(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON II detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2361
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.858
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.745371
_exptl_absorpt_correction_T_min  0.513251
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1089 before and 0.0464 after correction.
 The Ratio of minimum to maximum transmission is 0.69.
 
For component 2:
 wR2(int) was 0.1099 before and 0.0459 after correction.

Final HKLF 4 output contains 18971 reflections, Rint = 0.0774
 (8743 with I > 3sig(I), Rint = 0.0659)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   0.745371
_exptl_transmission_factor_min   0.513251
_refine_diff_density_max         3.293
_refine_diff_density_min         -2.495
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0893
_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^)+(0.0712P)^2^+149.0332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1792
_reflns_number_total             2361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00835e2.cif
_cod_data_source_block           mo_nalaoh_l13agno3_4_0m_4_a
_cod_depositor_comments
'Adding full bibliography for 7247266--7247271.cif.'
_cod_original_cell_volume        2329.6(5)
_cod_database_code               7247266
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.777
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N3)
Uanis(C6) = Uanis(C7)
Uanis(N1) = Uanis(N2)
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
;
_shelx_res_checksum              39669
_shelx_fab_checksum              31268
_olex2_submission_special_instructions 'No special instructions were received'