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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/75/4507538.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_4507538
loop_
_publ_author_name
'Wan, Chong-Qing'
'Li, Ai-Min'
'Al-Thabaiti, Shaeel A.'
'Mak, Thomas C. W.'
_publ_section_title
;
 Group 12 Metal Complexes of Semirigid
 2,6-Pyridinediylbis(3-pyridinyl)methanone: Role of Counteranions and
 Solvent in Product Formation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1926
_journal_paper_doi               10.1021/cg3017408
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C34 H26 Cd N8 O12'
_chemical_formula_weight         851.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.969(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.192(13)
_cell_length_b                   9.862(6)
_cell_length_c                   17.081(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3570(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELTXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11892
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.871676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+7.1568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3460
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3017408_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3570(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4507538
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.2500 0.2500 0.5000 0.03599(10) Uani 1 2 d S
N1 N 0.27806(12) 0.4828(2) 0.51837(16) 0.0411(5) Uani 1 1 d .
N2 N 0.41239(11) 0.5107(3) 0.42258(16) 0.0439(6) Uani 1 1 d .
N3 N 0.35580(11) 0.1960(3) 0.52813(17) 0.0421(5) Uani 1 1 d .
C1 C 0.30351(12) 0.5415(3) 0.46908(19) 0.0395(6) Uani 1 1 d .
H1A H 0.2991 0.4979 0.4187 0.047 Uiso 1 1 calc R
C2 C 0.33594(13) 0.6631(3) 0.4890(2) 0.0429(6) Uani 1 1 d .
C3 C 0.34098(18) 0.7290(3) 0.5630(3) 0.0554(8) Uani 1 1 d .
H3A H 0.3620 0.8116 0.5780 0.067 Uiso 1 1 calc R
C4 C 0.31479(19) 0.6716(4) 0.6138(2) 0.0604(9) Uani 1 1 d .
H4A H 0.3176 0.7147 0.6636 0.072 Uiso 1 1 calc R
C5 C 0.28401(16) 0.5482(3) 0.5898(2) 0.0514(7) Uani 1 1 d .
H5A H 0.2667 0.5092 0.6250 0.062 Uiso 1 1 calc R
C6 C 0.36302(15) 0.7241(3) 0.4317(2) 0.0509(8) Uani 1 1 d .
C7 C 0.39212(13) 0.6327(3) 0.3874(2) 0.0481(7) Uani 1 1 d .
C8 C 0.39800(18) 0.6775(4) 0.3136(2) 0.0605(9) Uiso 1 1 d .
H8A H 0.3845 0.7637 0.2918 0.073 Uiso 1 1 calc R
C9 C 0.4240(2) 0.5919(4) 0.2742(3) 0.0721(10) Uiso 1 1 d .
H9A H 0.4270 0.6178 0.2236 0.087 Uiso 1 1 calc R
C10 C 0.44584(19) 0.4664(4) 0.3099(3) 0.0675(10) Uiso 1 1 d .
H10A H 0.4645 0.4075 0.2845 0.081 Uiso 1 1 calc R
C11 C 0.43944(14) 0.4298(4) 0.3847(2) 0.0495(7) Uani 1 1 d .
C12 C 0.46602(15) 0.2960(4) 0.4266(2) 0.0512(7) Uani 1 1 d .
C13 C 0.39317(15) 0.1126(3) 0.5900(2) 0.0501(7) Uani 1 1 d .
H13A H 0.3773 0.0734 0.6267 0.060 Uiso 1 1 calc R
C14 C 0.45416(16) 0.0826(4) 0.6014(2) 0.0566(8) Uani 1 1 d .
H14A H 0.4785 0.0232 0.6444 0.068 Uiso 1 1 calc R
C15 C 0.47858(15) 0.1415(3) 0.5483(2) 0.0521(8) Uani 1 1 d .
H15A H 0.5193 0.1210 0.5543 0.063 Uiso 1 1 calc R
C16 C 0.44171(15) 0.2314(3) 0.4862(2) 0.0449(7) Uani 1 1 d .
C17 C 0.38020(14) 0.2539(3) 0.4776(2) 0.0433(6) Uani 1 1 d .
H17A H 0.3548 0.3121 0.4346 0.052 Uiso 1 1 calc R
O2 O 0.50784(15) 0.2418(3) 0.4123(2) 0.0762(9) Uani 1 1 d .
O1 O 0.36265(13) 0.8464(3) 0.4217(2) 0.0753(8) Uani 1 1 d .
N4 N 0.1939(2) 0.4339(3) 0.7441(2) 0.0753(10) Uani 1 1 d U
O3 O 0.2458(2) 0.4816(5) 0.7533(2) 0.1315(18) Uani 1 1 d U
O4 O 0.1768(3) 0.3300(4) 0.7041(2) 0.1341(18) Uani 1 1 d U
O5 O 0.16474(18) 0.4943(3) 0.7775(2) 0.0920(10) Uani 1 1 d U
O1W O 0.27020(12) 0.2327(2) 0.64414(14) 0.0513(5) Uani 1 1 d .
H1WA H 0.2816 0.1505 0.6674 0.077 Uiso 1 1 d R
H1WB H 0.2479 0.2750 0.6686 0.077 Uiso 1 1 d R
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'
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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Cd1 O1W 180.0 . 7_556
O1W Cd1 N3 88.72(9) . 7_556
O1W Cd1 N3 91.28(9) 7_556 7_556
O1W Cd1 N3 91.28(9) . .
O1W Cd1 N3 88.72(9) 7_556 .
N3 Cd1 N3 180.00(13) 7_556 .
O1W Cd1 N1 89.75(8) . 7_556
O1W Cd1 N1 90.25(8) 7_556 7_556
N3 Cd1 N1 89.14(9) 7_556 7_556
N3 Cd1 N1 90.86(9) . 7_556
O1W Cd1 N1 90.25(8) . .
O1W Cd1 N1 89.75(8) 7_556 .
N3 Cd1 N1 90.86(9) 7_556 .
N3 Cd1 N1 89.14(9) . .
N1 Cd1 N1 180.000(1) 7_556 .
C5 N1 C1 117.2(3) . .
C5 N1 Cd1 120.6(2) . .
C1 N1 Cd1 120.11(19) . .
C11 N2 C7 117.8(3) . .
C17 N3 C13 117.6(3) . .
C17 N3 Cd1 116.7(2) . .
C13 N3 Cd1 125.7(2) . .
N1 C1 C2 123.6(3) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 117.9(3) . .
C3 C2 C6 120.6(3) . .
C1 C2 C6 121.4(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 119.0(3) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
O1 C6 C2 120.8(3) . .
O1 C6 C7 120.1(3) . .
C2 C6 C7 119.0(3) . .
N2 C7 C8 123.0(3) . .
N2 C7 C6 117.3(3) . .
C8 C7 C6 119.7(3) . .
C9 C8 C7 118.4(4) . .
C9 C8 H8A 120.8 . .
C7 C8 H8A 120.8 . .
C8 C9 C10 119.5(4) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C9 C10 C11 118.7(4) . .
C9 C10 H10A 120.6 . .
C11 C10 H10A 120.6 . .
N2 C11 C10 122.5(3) . .
N2 C11 C12 118.3(3) . .
C10 C11 C12 119.1(3) . .
O2 C12 C16 120.2(3) . .
O2 C12 C11 119.6(3) . .
C16 C12 C11 120.2(3) . .
N3 C13 C14 122.6(3) . .
N3 C13 H13A 118.7 . .
C14 C13 H13A 118.7 . .
C15 C14 C13 119.3(3) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C14 C15 C16 119.0(3) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C15 C16 C17 118.1(3) . .
C15 C16 C12 120.7(3) . .
C17 C16 C12 121.0(3) . .
N3 C17 C16 123.3(3) . .
N3 C17 H17A 118.4 . .
C16 C17 H17A 118.4 . .
O5 N4 O4 124.7(5) . .
O5 N4 O3 117.1(4) . .
O4 N4 O3 118.2(5) . .
Cd1 O1W H1WA 115.7 . .
Cd1 O1W H1WB 124.0 . .
H1WA O1W H1WB 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.318(3) .
Cd1 O1W 2.318(3) 7_556
Cd1 N3 2.362(3) 7_556
Cd1 N3 2.362(3) .
Cd1 N1 2.372(3) 7_556
Cd1 N1 2.372(3) .
N1 C5 1.337(4) .
N1 C1 1.340(3) .
N2 C11 1.334(4) .
N2 C7 1.342(4) .
N3 C17 1.337(4) .
N3 C13 1.342(4) .
C1 C2 1.383(4) .
C1 H1A 0.9300 .
C2 C3 1.383(5) .
C2 C6 1.487(4) .
C3 C4 1.368(5) .
C3 H3A 0.9300 .
C4 C5 1.386(5) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 O1 1.218(4) .
C6 C7 1.502(5) .
C7 C8 1.393(5) .
C8 C9 1.363(5) .
C8 H8A 0.9300 .
C9 C10 1.383(6) .
C9 H9A 0.9300 .
C10 C11 1.391(5) .
C10 H10A 0.9300 .
C11 C12 1.509(5) .
C12 O2 1.215(4) .
C12 C16 1.492(4) .
C13 C14 1.379(5) .
C13 H13A 0.9300 .
C14 C15 1.377(5) .
C14 H14A 0.9300 .
C15 C16 1.381(5) .
C15 H15A 0.9300 .
C16 C17 1.391(4) .
C17 H17A 0.9300 .
N4 O5 1.204(4) .
N4 O4 1.206(5) .
N4 O3 1.242(5) .
O1W H1WA 0.8943 .
O1W H1WB 0.8901 .
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
O1W Cd1 N1 C5 -13.3(2) .
O1W Cd1 N1 C5 166.7(2) 7_556
N3 Cd1 N1 C5 75.4(2) 7_556
N3 Cd1 N1 C5 -104.6(2) .
N1 Cd1 N1 C5 -136(100) 7_556
O1W Cd1 N1 C1 149.6(2) .
O1W Cd1 N1 C1 -30.4(2) 7_556
N3 Cd1 N1 C1 -121.6(2) 7_556
N3 Cd1 N1 C1 58.4(2) .
N1 Cd1 N1 C1 27(100) 7_556
O1W Cd1 N3 C17 -147.2(2) .
O1W Cd1 N3 C17 32.8(2) 7_556
N3 Cd1 N3 C17 17(36) 7_556
N1 Cd1 N3 C17 123.0(2) 7_556
N1 Cd1 N3 C17 -57.0(2) .
O1W Cd1 N3 C13 32.9(3) .
O1W Cd1 N3 C13 -147.1(3) 7_556
N3 Cd1 N3 C13 -163(36) 7_556
N1 Cd1 N3 C13 -56.9(3) 7_556
N1 Cd1 N3 C13 123.1(3) .
C5 N1 C1 C2 1.1(4) .
Cd1 N1 C1 C2 -162.5(2) .
N1 C1 C2 C3 -1.5(4) .
N1 C1 C2 C6 -179.7(3) .
C1 C2 C3 C4 0.8(5) .
C6 C2 C3 C4 179.0(3) .
C2 C3 C4 C5 0.2(5) .
C1 N1 C5 C4 0.1(5) .
Cd1 N1 C5 C4 163.6(3) .
C3 C4 C5 N1 -0.7(6) .
C3 C2 C6 O1 -35.1(5) .
C1 C2 C6 O1 143.0(3) .
C3 C2 C6 C7 143.8(3) .
C1 C2 C6 C7 -38.1(4) .
C11 N2 C7 C8 0.2(4) .
C11 N2 C7 C6 -178.7(3) .
O1 C6 C7 N2 156.0(3) .
C2 C6 C7 N2 -22.9(4) .
O1 C6 C7 C8 -22.9(5) .
C2 C6 C7 C8 158.2(3) .
N2 C7 C8 C9 1.8(5) .
C6 C7 C8 C9 -179.3(3) .
C7 C8 C9 C10 -2.5(6) .
C8 C9 C10 C11 1.3(6) .
C7 N2 C11 C10 -1.5(5) .
C7 N2 C11 C12 176.3(3) .
C9 C10 C11 N2 0.8(6) .
C9 C10 C11 C12 -177.0(3) .
N2 C11 C12 O2 -155.5(3) .
C10 C11 C12 O2 22.3(5) .
N2 C11 C12 C16 23.6(5) .
C10 C11 C12 C16 -158.5(3) .
C17 N3 C13 C14 -1.7(5) .
Cd1 N3 C13 C14 178.2(3) .
N3 C13 C14 C15 1.0(5) .
C13 C14 C15 C16 1.3(5) .
C14 C15 C16 C17 -2.7(5) .
C14 C15 C16 C12 -179.1(3) .
O2 C12 C16 C15 23.7(5) .
C11 C12 C16 C15 -155.4(3) .
O2 C12 C16 C17 -152.6(4) .
C11 C12 C16 C17 28.3(5) .
C13 N3 C17 C16 0.2(5) .
Cd1 N3 C17 C16 -179.7(2) .
C15 C16 C17 N3 2.1(5) .
C12 C16 C17 N3 178.4(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345129
