The first coordination complex of (5<i>R</i>,6<i>R</i>,7<i>S</i>)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-6-amine with zinc(II) acetate-chloride
Shyshkina, Mariia O.; Shishkina, Svitlana V.; Ostras, Konstantin S.; Gorobets, Nikolay Yu.; Chebanov, Valentyn A.; Desenko, Sergey M.; Acta Crystallographica Section E 77 (2021) 1323–1326; doi:10.1107/S2056989021012226

data_2243973
_publ_section_title
;
 The first coordination complex of
 (5<i>R</i>,6<i>R</i>,7<i>S</i>)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-6-amine
 with zinc(II) acetate-chloride
;
_journal_coeditor_code           JY2010
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1323
_journal_page_last               1326
_journal_paper_doi               10.1107/S2056989021012226
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn (C2 H3 O2) Cl (C15 H15 N5 O1)], H2 O'
_chemical_formula_moiety         'C17 H18 Cl N5 O3 Zn, H2 O'
_chemical_formula_sum            'C17 H20 Cl N5 O4 Zn'
_chemical_formula_weight         459.20
_chemical_name_systematic
'<i>catena</i>-Poly[[[acetatochloridozinc(II)]-\m-(5<i>R</i>,6<i>R</i>,7<i>S</i>)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-6-amine] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.788(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6267(4)
_cell_length_b                   12.8015(5)
_cell_length_c                   15.1646(7)
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4830
_cell_measurement_theta_min      3.1170
_cell_volume                     1994.63(15)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15201
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.973
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.1268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3174
_reflns_number_total             4572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2010sup1.cif
_cod_data_source_block           I
_cod_database_code               2243973
_shelx_hkl_checksum              28798
_shelx_res_checksum              82737
_cod_database_fobs_code 2243973