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#$Date: 2023-06-29 18:45:53 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022788.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022788
loop_
_publ_author_name
'Turgunov, Kambarali K.'
'Englert, Ulli'
_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          '[Cd I2 (C16 H12 N4 O2)]'
_chemical_formula_moiety         'C16 H12 Cd I2 N4 O2'
_chemical_formula_sum            'C16 H12 Cd I2 N4 O2'
_chemical_formula_weight         658.50
_chemical_name_systematic
;
Diiodidobis[quinazolin-4(3H)-one-κN³]cadmium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 118.8220(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.242(3)
_cell_length_b                   6.8450(9)
_cell_length_c                   13.3702(17)
_cell_measurement_reflns_used    7294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      3.1
_cell_volume                     1783.4(4)
_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 0.971
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω 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  0.0243
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13210
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.166
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0263
_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/[σ²(Fo²)+(0.0331P)²+1.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                2519
_reflns_number_total             2687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5681sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022788
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.834
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 -0.02284(2) 0.27011(3) 0.06205(2) 0.01738(7) Uani d 1 . .
Cd Cd1 0.000000 0.06009(4) 0.250000 0.01209(8) Uani d 0.9682(8) A 1
Cd Cd2 0.000000 -0.5534(10) 0.250000 0.01209(8) Uani d 0.0318(8) A 2
O O1 -0.15047(11) 0.1341(3) 0.16751(18) 0.0192(4) Uani d 1 . .
N N1 -0.14386(12) -0.4477(3) 0.2024(2) 0.0156(5) Uani d 1 . .
H H1A -0.1400(18) -0.583(5) 0.200(3) 0.019 Uiso d 1 . .
C C2 -0.08880(14) -0.3397(4) 0.2268(2) 0.0163(5) Uani d 1 . .
H H2A -0.046045 -0.405307 0.254856 0.020 Uiso calc 1 A 2
N N3 -0.08910(11) -0.1482(3) 0.21497(19) 0.0135(4) Uani d 1 . .
C C4 -0.15069(13) -0.0452(4) 0.1747(2) 0.0117(5) Uani d 1 . .
C C4A -0.21284(13) -0.1587(4) 0.1429(2) 0.0120(5) Uani d 1 . .
C C5 -0.27777(14) -0.0702(4) 0.0976(2) 0.0161(5) Uani d 1 . .
H H5A -0.282158 0.066631 0.083981 0.019 Uiso calc 1 . .
C C6 -0.33542(15) -0.1813(5) 0.0726(2) 0.0188(6) Uani d 1 . .
H H6A -0.379070 -0.120238 0.042601 0.023 Uiso calc 1 . .
C C7 -0.32946(15) -0.3836(5) 0.0915(2) 0.0191(6) Uani d 1 . .
H H7A -0.369040 -0.458717 0.075289 0.023 Uiso calc 1 . .
C C8 -0.26645(15) -0.4744(4) 0.1334(2) 0.0172(5) Uani d 1 . .
H H8A -0.262633 -0.611862 0.144689 0.021 Uiso calc 1 . .
C C8A -0.20823(13) -0.3616(4) 0.1592(2) 0.0131(5) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cd1 N3 2 . 103.32(12) ?
N3 Cd1 I1 2 . 105.94(6) ?
N3 Cd1 I1 . . 112.37(6) ?
N3 Cd1 I1 2 2 112.37(6) ?
N3 Cd1 I1 . 2 105.94(6) ?
I1 Cd1 I1 . 2 116.237(16) ?
C2 Cd2 C2 2 . 103.2(3) ?
C2 Cd2 I1 2 1_545 100.14(7) ?
C2 Cd2 I1 . 1_545 113.53(8) ?
C2 Cd2 I1 2 2_545 113.53(8) ?
C2 Cd2 I1 . 2_545 100.14(7) ?
I1 Cd2 I1 1_545 2_545 124.8(3) ?
C2 Cd2 H2A . 2 97.1(4) ?
I1 Cd2 H2A 1_545 2 95.37(11) ?
I1 Cd2 H2A 2_545 2 123.21(12) ?
C2 N1 C8A . . 120.6(2) ?
C2 N1 H1A . . 118(2) ?
C8A N1 H1A . . 120(2) ?
N3 C2 N1 . . 124.9(2) ?
N3 C2 Cd2 . . 126.0(2) ?
N1 C2 Cd2 . . 107.6(2) ?
N3 C2 H2A . . 117.6 ?
N1 C2 H2A . . 117.6 ?
C2 N3 C4 . . 119.6(2) ?
C2 N3 Cd1 . . 129.61(17) ?
C4 N3 Cd1 . . 110.74(17) ?
O1 C4 N3 . . 119.5(2) ?
O1 C4 C4A . . 123.2(2) ?
N3 C4 C4A . . 117.3(2) ?
C8A C4A C5 . . 118.5(2) ?
C8A C4A C4 . . 119.6(2) ?
C5 C4A C4 . . 121.9(2) ?
C6 C5 C4A . . 120.4(3) ?
C6 C5 H5A . . 119.8 ?
C4A C5 H5A . . 119.8 ?
C5 C6 C7 . . 120.1(3) ?
C5 C6 H6A . . 119.9 ?
C7 C6 H6A . . 119.9 ?
C8 C7 C6 . . 120.5(3) ?
C8 C7 H7A . . 119.8 ?
C6 C7 H7A . . 119.8 ?
C7 C8 C8A . . 119.2(3) ?
C7 C8 H8A . . 120.4 ?
C8A C8 H8A . . 120.4 ?
N1 C8A C8 . . 120.9(3) ?
N1 C8A C4A . . 117.9(2) ?
C8 C8A C4A . . 121.2(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cd2 1_565 2.608(3) ?
I1 Cd1 . 2.7219(4) ?
Cd1 N3 2 2.299(2) ?
Cd1 N3 . 2.299(2) ?
Cd2 C2 2 2.355(5) ?
Cd2 C2 . 2.355(5) ?
O1 C4 . 1.232(3) ?
N1 C2 . 1.329(4) ?
N1 C8A . 1.391(4) ?
N1 H1A . 0.93(4) ?
C2 N3 . 1.320(4) ?
C2 H2A . 0.9500 ?
N3 C4 . 1.397(3) ?
C4 C4A . 1.459(4) ?
C4A C8A . 1.402(4) ?
C4A C5 . 1.406(4) ?
C5 C6 . 1.386(4) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.403(5) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.381(4) ?
C7 H7A . 0.9500 ?
C8 C8A . 1.401(4) ?
C8 H8A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O1 1_545 0.93(3) 1.97(3) 2.893(3) 168(4) y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8A N1 C2 N3 . . . . 1.1(4) ?
C8A N1 C2 Cd2 . . . . -165.5(2) ?
N1 C2 N3 C4 . . . . 0.4(4) ?
Cd2 C2 N3 C4 . . . . 164.55(19) ?
N1 C2 N3 Cd1 . . . . -179.0(2) ?
C2 N3 C4 O1 . . . . 177.5(2) ?
Cd1 N3 C4 O1 . . . . -3.0(3) ?
C2 N3 C4 C4A . . . . -2.6(4) ?
Cd1 N3 C4 C4A . . . . 176.94(17) ?
O1 C4 C4A C8A . . . . -176.8(2) ?
N3 C4 C4A C8A . . . . 3.3(3) ?
O1 C4 C4A C5 . . . . 2.3(4) ?
N3 C4 C4A C5 . . . . -177.6(2) ?
C8A C4A C5 C6 . . . . 1.7(4) ?
C4 C4A C5 C6 . . . . -177.4(3) ?
C4A C5 C6 C7 . . . . -0.6(4) ?
C5 C6 C7 C8 . . . . -1.0(4) ?
C6 C7 C8 C8A . . . . 1.3(4) ?
C2 N1 C8A C8 . . . . -179.9(3) ?
C2 N1 C8A C4A . . . . -0.2(4) ?
C7 C8 C8A N1 . . . . 179.5(3) ?
C7 C8 C8A C4A . . . . -0.1(4) ?
C5 C4A C8A N1 . . . . 179.0(2) ?
C4 C4A C8A N1 . . . . -1.9(4) ?
C5 C4A C8A C8 . . . . -1.4(4) ?
C4 C4A C8A C8 . . . . 177.7(2) ?

_cod_database_fobs_code 2022788
