Synthesis and crystal structure of a cadmium(II) coordination polymer based on 4,4'-(1<i>H</i>-1,2,4-triazole-3,5-di-yl)dibenzoate.
Popovych, Anastasiia M.; Tsymbal, Liudmyla V.; Khomenko, Dmytro M.; Bargan, Alexandra; Lampeka, Yaroslaw D.; Lampeka, Rostislav D.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 128–132; doi:10.1107/S2056989024000185

data_2022999
_publ_section_title
;
 Synthesis and crystal structure of a cadmium(II) coordination polymer
 based on 4,4'-(1<i>H</i>-1,2,4-triazole-3,5-di-yl)dibenzoate.
;
_journal_coeditor_code           HB8090
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              128
_journal_page_last               132
_journal_paper_doi               10.1107/S2056989024000185
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Cd (C16 H9 N3 O4) (C5 H5 N1)2 (H2 O1)], 4.5H2 O'
_chemical_formula_moiety         'C26 H21 Cd N5 O5, 4.5(H2 O)'
_chemical_formula_sum            'C26 H30 Cd N5 O9.5'
_chemical_formula_weight         676.95
_chemical_name_systematic
'<i>catena</i>-Poly[[[aquabis(pyridine-\k<i>N</i>)cadmium(II)]-\m~2~-4,4'-(1<i>H</i>-1,2,4-triazole-3,5-diyl)dibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] 4.5-hydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                75.226(5)
_cell_angle_beta                 86.412(4)
_cell_angle_gamma                75.346(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1674(5)
_cell_length_b                   12.3033(6)
_cell_length_c                   15.4877(8)
_cell_measurement_reflns_used    4044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4390
_cell_measurement_theta_min      1.8150
_cell_volume                     1455.89(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
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publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.944
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0366P)^2^+0.0760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                4538
_reflns_number_total             5963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8090sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022999.cif.'
_cod_original_formula_sum        'C26 H30 Cd N5 O9.50'
_cod_database_code               2022999
_cod_database_fobs_code          2022999
_shelx_hkl_checksum              57424
_shelx_res_checksum              3914