Crystal structure and Hirshfeld surface analysis of (C~7~H~9~N~4~O~2~)[ZnCl~3~(H~2~O)]
El Hamdani, Hicham; El Amane, Mohamed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 76 (2020) 506–509; doi:10.1107/S2056989020002753

data_2243312
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (C~7~H~9~N~4~O~2~)[ZnCl~3~(H~2~O)]
;
_journal_coeditor_code           HB7891
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              506
_journal_page_last               509
_journal_paper_doi               10.1107/S2056989020002753
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C7 H9 N4 O2) [Zn Cl3 (H2 O)]'
_chemical_formula_moiety         'C7 H9 N4 O2 +, H2 O Cl3 Zn -'
_chemical_formula_sum            'C7 H11 Cl3 N4 O3 Zn'
_chemical_formula_weight         370.92
_chemical_name_systematic
;
1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1<i>H</i>-purin-9-ium
aquatrichloridozincate(II)
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.290(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0932(14)
_cell_length_b                   13.744(3)
_cell_length_c                   12.429(2)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      2.210
_cell_volume                     1381.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury  (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON100 CMOS area-detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE Super DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29522
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.264
_refine_ls_extinction_coef       0.0116(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0361P)^2^+0.7104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2753
_reflns_number_total             3046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7891sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243312
_shelx_hkl_checksum              96750
_shelx_res_checksum              47472
_cod_database_fobs_code 2243312