The effect of the coordination orientation of N atoms on polymeric structures: synthesis and characterization of one- and two-dimensional Cu^II^ coordination polymers based on 4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole
Zhu, Guiying; Lu, Yang; Jin, Guoxia; Ji, Xuan; Ma, Jianping; Acta Crystallographica Section C 75 (2019) 443–450; doi:10.1107/S2053229619003747

data_2021554
_publ_section_title
;
 The effect of the coordination orientation of N atoms on polymeric
 structures: synthesis and characterization of one- and two-dimensional
 Cu^II^ coordination polymers based on
 4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole
;
_journal_coeditor_code           YP3177
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              443
_journal_page_last               450
_journal_paper_doi               10.1107/S2053229619003747
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C13 H12 N5 S1)2 ] (N O3)2, 2C H4 O'
_chemical_formula_moiety         'C26 H24 Cu N12 S2 2+, 2(N O3 -), 2(C H4 O)'
_chemical_formula_sum            'C28 H32 Cu N14 O8 S2'
_chemical_formula_weight         820.34
_chemical_name_systematic
'<i>catena</i>-Poly[[copper(II)-bis{\m~2~-4-amino-3-(pyridin-2-yl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazole}] dinitrate methanol disolvate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.727(4)
_cell_angle_beta                 80.360(4)
_cell_angle_gamma                76.734(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5651(5)
_cell_length_b                   12.6688(6)
_cell_length_c                   15.2716(6)
_cell_measurement_reflns_used    5210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2710
_cell_measurement_theta_min      3.6110
_cell_volume                     1774.51(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHEXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8549
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12794
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+1.5039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                4944
_reflns_number_total             6331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3177sup1.cif
_cod_data_source_block           exp_2484
_cod_depositor_comments
'Adding full bibliography for 2021552--2021554.cif.'
_cod_original_cell_volume        1774.52(14)
_cod_database_code               2021554
_cod_database_fobs_code          2021554