Metal halide coordination compounds with quinazolin-4(3H)-one
Turgunov, Kambarali K.; Englert, Ulli; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023004802

data_2022787
_publ_section_title
;
 Metal halide coordination compounds with quinazolin-4(3H)-one
;
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023004802
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Hg Cl2 (C8 H6 N2 O)]'
_chemical_formula_moiety         'C8 H6 Cl2 Hg N2 O'
_chemical_formula_sum            'C8 H6 Cl2 Hg N2 O'
_chemical_formula_weight         417.64
_chemical_name_systematic
<i>catena</i>-Poly[[[quinazolin-4(3<i>H</i>)-one-\k<i>N</i>^3^]mercury(II)]-di-\m-chlorido]
_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     direct
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                85.718(2)
_cell_angle_beta                 80.7887(19)
_cell_angle_gamma                89.152(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8191(8)
_cell_length_b                   7.0735(8)
_cell_length_c                   10.4659(12)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      3.0
_cell_volume                     496.92(10)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14434
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.252
_diffrn_reflns_theta_min         2.888
_exptl_absorpt_coefficient_mu    15.988
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.791
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0200P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                4693
_reflns_number_total             5037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5681sup1.cif
_cod_data_source_block           II
_cod_database_code               2022787
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.646
_shelx_hkl_checksum              38112
_shelx_res_checksum              95076
_cod_database_fobs_code 2022787