#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:50:46 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292993 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/62/7716216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716216
loop_
_publ_author_name
'Kowalik, Mateusz'
'Nowicka, Paulina'
'Brzeski, Jakub'
'Żukowska, Natalia'
'Masternak, Joanna'
'Kazimierczuk, Katarzyna'
'Makowski, Mariusz'
_publ_section_title
;
 Exploring novel Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde:
 synthesis, structure, computational insights, and affinity to DNA through
 switchSense methodology.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10347
_journal_page_last               10360
_journal_paper_doi               10.1039/d4dt00879k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C10  H12  Cd  I2  N4  O2'
_chemical_formula_sum            'C10 H12 Cd I2 N4 O2'
_chemical_formula_weight         586.44
_chemical_name_systematic
;
 diiodo-bis(4-Formyl-5-methylimidazole-N,O)-cadmium(II)

;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2024-05-13
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.501(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2229(18)
_cell_length_b                   7.8751(6)
_cell_length_c                   15.1100(15)
_cell_measurement_reflns_used    23237
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.24
_cell_volume                     1648.8(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0055
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9695
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_min         2.77
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_T_max  0.7236
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²+9.7425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0
_reflns_number_gt                9261
_reflns_number_total             9695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00879k2.cif
_cod_data_source_block           ug7_2022
_cod_depositor_comments
'Adding full bibliography for 7716214--7716217.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716216
_shelx_shelxl_version_number     2018/3
_shelx_res_file
;
TITL ug7_2022_a.res in C2/c
    shelx.res
    created by SHELXL-2018/3 at 21:54:02 on 13-May-2024
CELL  0.71073  18.2229   7.8751  15.1100   90.000  130.501   90.000
ZERR     4.00   0.0018   0.0006   0.0015    0.000    0.006    0.000
LATT   7
SYMM  - X,   Y, 1/2 - Z
SFAC  C    H    CD   I    N    O
UNIT  40 48 4 8 16 8
MERG   0
OMIT   -11  -5  -5
OMIT    15  -3   1
MORE -1
FMAP   2   53   53
PLAN   10
ACTA
BOND   $H
CONF
LIST   4
L.S.  25
TEMP  -153.15
WGHT    0.039200    9.742499
BASF   0.03891
FVAR       0.18155
C1    1    0.734066    0.542568    0.423589    11.00000    0.01343    0.01782 =
         0.01747    0.00195    0.00835    0.00145
AFIX  43
H1    2    0.754373    0.450758    0.475779    11.00000   -1.20000
AFIX   0
C2    1    0.740480    0.772813    0.345543    11.00000    0.00937    0.01638 =
         0.01636   -0.00163    0.00559   -0.00053
C3    1    0.646736    0.716205    0.279687    11.00000    0.00993    0.01456 =
         0.01228    0.00011    0.00471    0.00004
C4    1    0.559851    0.789259    0.176876    11.00000    0.01099    0.01826 =
         0.01489    0.00166    0.00603    0.00065
AFIX  43
H4    2    0.564260    0.887954    0.144402    11.00000   -1.20000
AFIX   0
C5    1    0.783281    0.918073    0.329733    11.00000    0.02083    0.02589 =
         0.02970    0.00106    0.01470   -0.00702
AFIX 137
H5A   2    0.822711    0.986512    0.400950    11.00000   -1.50000
H5B   2    0.731517    0.988456    0.264541    11.00000   -1.50000
H5C   2    0.823791    0.874880    0.313300    11.00000   -1.50000
AFIX   0
CD1   3    0.500000    0.450285    0.250000    10.50000    0.01026    0.01264 =
         0.01841    0.00000    0.00731    0.00000
I1    4    0.544821    0.235130    0.425701    11.00000    0.02401    0.01719 =
         0.02487    0.00548    0.01415    0.00131
N1    5    0.644409    0.570966    0.330169    11.00000    0.01264    0.01328 =
         0.01604    0.00157    0.00789    0.00140
N2    5    0.794153    0.661414    0.436088    11.00000    0.01054    0.02072 =
         0.01497   -0.00002    0.00481    0.00033
AFIX  43
H2    2    0.857068    0.665840    0.492963    11.00000   -1.20000
AFIX   0
O1    6    0.479908    0.728425    0.129410    11.00000    0.01078    0.02258 =
         0.01696    0.00063    0.00499   -0.00018
HKLF    5




REM  ug7_2022_a.res in C2/c
REM wR2 = 0.0704, GooF = S = 1.096, Restrained GooF = 1.096 for all data
REM R1 = 0.0262 for 9261 Fo > 4sig(Fo) and 0.0276 for all 9695 data
REM 89 parameters refined using 0 restraints

END

WGHT      0.0392      9.7424

REM Highest difference peak  0.590,  deepest hole -0.782,  1-sigma level  0.126
Q1    1   0.5321  0.1794  0.3828  11.00000  0.05    0.59
Q2    1   0.5647  0.1770  0.4745  11.00000  0.05    0.51
Q3    1   0.5190  0.3835  0.3040  11.00000  0.05    0.51
Q4    1   0.6929  0.5527  0.3848  11.00000  0.05    0.48
Q5    1   0.4840  0.2478  0.3749  11.00000  0.05    0.47
Q6    1   0.5065  0.4227  0.4777  11.00000  0.05    0.46
Q7    1   0.5584  0.3069  0.5070  11.00000  0.05    0.45
Q8    1   0.6813  1.0386  0.1796  11.00000  0.05    0.45
Q9    1   0.4183  0.4549  0.2004  11.00000  0.05    0.41
Q10   1   0.5199  0.4214  0.3442  11.00000  0.05    0.41
;
_shelx_res_checksum              12403
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7341(2) 0.5426(4) 0.4236(3) 0.0175(6) Uani 1 1 d . . . . .
H1 H 0.754373 0.450758 0.475779 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7405(2) 0.7728(4) 0.3455(3) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.6467(2) 0.7162(4) 0.2797(3) 0.0141(5) Uani 1 1 d . . . . .
C4 C 0.5599(2) 0.7893(4) 0.1769(3) 0.0165(6) Uani 1 1 d . . . . .
H4 H 0.56426 0.887954 0.144402 0.02 Uiso 1 1 calc R U . . .
C5 C 0.7833(3) 0.9181(5) 0.3297(3) 0.0268(7) Uani 1 1 d . . . . .
H5A H 0.822711 0.986512 0.40095 0.04 Uiso 1 1 calc R U . . .
H5B H 0.731517 0.988456 0.264541 0.04 Uiso 1 1 calc R U . . .
H5C H 0.823791 0.87488 0.3133 0.04 Uiso 1 1 calc R U . . .
Cd1 Cd 0.5 0.45028(4) 0.25 0.01527(9) Uani 1 2 d S T P . .
I1 I 0.54482(2) 0.23513(3) 0.42570(2) 0.02331(9) Uani 1 1 d . . . . .
N1 N 0.64441(19) 0.5710(3) 0.3302(2) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.79415(19) 0.6614(4) 0.4361(2) 0.0180(5) Uani 1 1 d . . . . .
H2 H 0.857068 0.66584 0.492963 0.022 Uiso 1 1 calc R U . . .
O1 O 0.47991(19) 0.7284(3) 0.1294(2) 0.0198(5) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0134(13) 0.0178(15) 0.0175(14) 0.0019(10) 0.0083(12) 0.0014(11)
C2 0.0094(13) 0.0164(14) 0.0164(15) -0.0016(11) 0.0056(12) -0.0005(10)
C3 0.0099(13) 0.0146(13) 0.0123(13) 0.0001(10) 0.0047(11) 0.0000(10)
C4 0.0110(13) 0.0183(14) 0.0149(14) 0.0017(11) 0.0060(12) 0.0007(11)
C5 0.0208(15) 0.0259(18) 0.0297(17) 0.0011(14) 0.0147(14) -0.0070(14)
Cd1 0.01026(14) 0.01264(16) 0.01841(15) 0 0.00731(12) 0
I1 0.02401(13) 0.01719(12) 0.02487(14) 0.00548(7) 0.01415(11) 0.00131(7)
N1 0.0126(11) 0.0133(11) 0.0160(11) 0.0016(9) 0.0079(10) 0.0014(9)
N2 0.0105(11) 0.0207(14) 0.0150(12) 0.0000(10) 0.0048(10) 0.0003(10)
O1 0.0108(11) 0.0226(12) 0.0170(11) 0.0006(8) 0.0050(9) -0.0002(8)
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 1 0.0330
1 3 -2 0.0390
2 1 2 0.0600
-2 -1 -2 0.1220
-3 2 1 0.0660
1 0 -1 0.0500
-1 0 1 0.0440
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.2(3) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
N2 C2 C3 105.1(3) . . ?
N2 C2 C5 123.1(3) . . ?
C3 C2 C5 131.7(3) . . ?
C2 C3 N1 109.6(3) . . ?
C2 C3 C4 129.1(3) . . ?
N1 C3 C4 121.2(3) . . ?
O1 C4 C3 122.2(3) . . ?
O1 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 Cd1 N1 130.51(13) . 2_655 ?
N1 Cd1 I1 103.01(7) . . ?
N1 Cd1 I1 106.48(7) 2_655 . ?
N1 Cd1 I1 106.48(7) . 2_655 ?
N1 Cd1 I1 103.01(7) 2_655 2_655 ?
I1 Cd1 I1 105.130(16) . 2_655 ?
C1 N1 C3 105.7(3) . . ?
C1 N1 Cd1 134.9(2) . . ?
C3 N1 Cd1 119.3(2) . . ?
C1 N2 C2 108.4(3) . . ?
C1 N2 H2 125.8 . . ?
C2 N2 H2 125.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.310(4) . ?
C1 N2 1.357(4) . ?
C1 H1 0.95 . ?
C2 N2 1.364(4) . ?
C2 C3 1.378(4) . ?
C2 C5 1.489(5) . ?
C3 N1 1.391(4) . ?
C3 C4 1.434(4) . ?
C4 O1 1.228(4) . ?
C4 H4 0.95 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
Cd1 N1 2.270(3) . ?
Cd1 N1 2.270(3) 2_655 ?
Cd1 I1 2.7874(4) . ?
Cd1 I1 2.7874(4) 2_655 ?
N2 H2 0.88 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 -0.4(4) . . . . ?
C5 C2 C3 N1 178.3(3) . . . . ?
N2 C2 C3 C4 177.3(3) . . . . ?
C5 C2 C3 C4 -4.0(7) . . . . ?
C2 C3 C4 O1 -176.9(3) . . . . ?
N1 C3 C4 O1 0.6(5) . . . . ?
N2 C1 N1 C3 -0.1(4) . . . . ?
N2 C1 N1 Cd1 -175.7(2) . . . . ?
C2 C3 N1 C1 0.3(4) . . . . ?
C4 C3 N1 C1 -177.6(3) . . . . ?
C2 C3 N1 Cd1 176.7(2) . . . . ?
C4 C3 N1 Cd1 -1.1(4) . . . . ?
N1 C1 N2 C2 -0.2(4) . . . . ?
C3 C2 N2 C1 0.3(4) . . . . ?
C5 C2 N2 C1 -178.5(3) . . . . ?
