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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/88/7218868.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_7218868
loop_
_publ_author_name
'Nawrot, Iwona'
'Machura, Barbara'
'Kruszynski, Rafał'
_publ_section_title
;
 Coordination assemblies of CdIIwith
 2,2′:6′,2′′-terpyridine (terpy),
 2,3,5,6-tetra-(2-pyridyl)pyrazine (tppz) and pseudohalide ions --
 structural diversification and luminescence properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              830
_journal_paper_doi               10.1039/C4CE02140A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C26 H18 Cd N10 O4'
_chemical_formula_sum            'C26 H18 Cd N10 O4'
_chemical_formula_weight         646.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-17 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.204(5)
_cell_length_b                   9.8521(4)
_cell_length_c                   18.7354(6)
_cell_measurement_reflns_used    5795
_cell_measurement_temperature    293.5
_cell_measurement_theta_max      28.8060
_cell_measurement_theta_min      4.2840
_cell_volume                     2613.2(9)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13616
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71384
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pprism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                3681
_reflns_number_total             4617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02140a2.cif
_cod_data_source_block           cd106
_cod_depositor_comments
'Adding full bibliography for 7218862--7218870.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.834335(16) 0.45859(2) 0.793152(12) 0.02885(10) Uani 1 1 d .
O1 O 0.99551(18) 0.5186(3) 0.80588(14) 0.0514(7) Uani 1 1 d .
O2 O 0.91802(17) 0.6130(3) 0.71608(13) 0.0477(6) Uani 1 1 d .
O3 O 1.06112(18) 0.6773(3) 0.74765(14) 0.0533(7) Uani 1 1 d .
O99 O 0.87308(17) 0.2764(2) 0.72722(14) 0.0454(6) Uani 1 1 d .
N1 N 0.86214(18) 0.3494(3) 0.90660(14) 0.0328(6) Uani 1 1 d .
N2 N 0.69155(17) 0.3900(3) 0.83871(12) 0.0258(6) Uani 1 1 d .
N3 N 0.70675(18) 0.4844(3) 0.70579(13) 0.0281(6) Uani 1 1 d .
N4 N 0.6549(2) 0.1160(3) 0.99810(15) 0.0415(7) Uani 1 1 d .
N5 N 0.52673(18) 0.3692(3) 0.90067(13) 0.0307(6) Uani 1 1 d .
N6 N 0.45915(19) 0.6310(3) 0.78027(14) 0.0362(7) Uani 1 1 d .
N7 N 0.99244(19) 0.6036(3) 0.75636(15) 0.0333(6) Uani 1 1 d .
N97 N 0.7967(2) 0.6569(3) 0.85606(17) 0.0469(8) Uani 1 1 d .
N98 N 0.7331(3) 0.6834(4) 0.9712(2) 0.0729(11) Uani 1 1 d .
N99 N 0.8159(4) 0.7243(7) 1.0859(3) 0.132(2) Uani 1 1 d .
C1 C 0.9484(2) 0.3436(4) 0.9403(2) 0.0434(9) Uani 1 1 d .
H1 H 1.0003 0.3487 0.9132 0.052 Uiso 1 1 calc R
C2 C 0.9641(3) 0.3306(4) 1.0133(2) 0.0499(10) Uani 1 1 d .
H2 H 1.0252 0.3229 1.0349 0.060 Uiso 1 1 calc R
C3 C 0.8880(3) 0.3290(4) 1.0538(2) 0.0500(10) Uani 1 1 d .
H3 H 0.8969 0.3252 1.1035 0.060 Uiso 1 1 calc R
C4 C 0.7983(3) 0.3330(4) 1.02009(18) 0.0405(9) Uani 1 1 d .
H4 H 0.7457 0.3320 1.0466 0.049 Uiso 1 1 calc R
C5 C 0.7875(2) 0.3387(3) 0.94585(16) 0.0284(7) Uani 1 1 d .
C6 C 0.6929(2) 0.3444(3) 0.90556(16) 0.0274(7) Uani 1 1 d .
C7 C 0.6049(2) 0.3137(3) 0.93220(16) 0.0302(7) Uani 1 1 d .
C8 C 0.5918(2) 0.2176(3) 0.99101(17) 0.0342(8) Uani 1 1 d .
C9 C 0.6429(3) 0.0234(4) 1.0483(2) 0.0560(11) Uani 1 1 d .
H9 H 0.6861 -0.0475 1.0541 0.067 Uiso 1 1 calc R
C10 C 0.5693(3) 0.0275(4) 1.0920(2) 0.0582(12) Uani 1 1 d .
H10 H 0.5636 -0.0392 1.1265 0.070 Uiso 1 1 calc R
C11 C 0.5057(3) 0.1295(5) 1.0841(2) 0.0569(11) Uani 1 1 d .
H11 H 0.4554 0.1334 1.1129 0.068 Uiso 1 1 calc R
C12 C 0.5165(3) 0.2283(4) 1.03275(19) 0.0427(9) Uani 1 1 d .
H12 H 0.4740 0.3000 1.0266 0.051 Uiso 1 1 calc R
C13 C 0.5293(2) 0.4341(3) 0.83831(16) 0.0286(7) Uani 1 1 d .
C14 C 0.4445(2) 0.5142(3) 0.81397(17) 0.0297(7) Uani 1 1 d .
C15 C 0.3550(2) 0.4690(3) 0.82706(19) 0.0382(8) Uani 1 1 d .
H15 H 0.3471 0.3881 0.8514 0.046 Uiso 1 1 calc R
C16 C 0.2779(3) 0.5469(4) 0.8031(2) 0.0515(10) Uani 1 1 d .
H16 H 0.2170 0.5195 0.8110 0.062 Uiso 1 1 calc R
C17 C 0.2931(3) 0.6647(4) 0.7677(2) 0.0562(11) Uani 1 1 d .
H17 H 0.2422 0.7180 0.7505 0.067 Uiso 1 1 calc R
C18 C 0.3838(3) 0.7047(4) 0.7575(2) 0.0495(10) Uani 1 1 d .
H18 H 0.3929 0.7860 0.7338 0.059 Uiso 1 1 calc R
C19 C 0.6122(2) 0.4266(3) 0.80104(16) 0.0259(7) Uani 1 1 d .
C20 C 0.6199(2) 0.4530(3) 0.72415(16) 0.0275(7) Uani 1 1 d .
C21 C 0.5436(2) 0.4431(3) 0.67280(17) 0.0339(8) Uani 1 1 d .
H21 H 0.4841 0.4191 0.6860 0.041 Uiso 1 1 calc R
C22 C 0.5574(3) 0.4693(4) 0.60277(18) 0.0419(9) Uani 1 1 d .
H22 H 0.5071 0.4635 0.5679 0.050 Uiso 1 1 calc R
C23 C 0.6459(3) 0.5044(4) 0.58407(18) 0.0384(8) Uani 1 1 d .
H23 H 0.6562 0.5243 0.5368 0.046 Uiso 1 1 calc R
C24 C 0.7186(2) 0.5092(3) 0.63701(17) 0.0331(8) Uani 1 1 d .
H24 H 0.7788 0.5308 0.6244 0.040 Uiso 1 1 calc R
C98 C 0.7720(3) 0.6713(4) 0.9121(2) 0.0416(9) Uani 1 1 d .
C99 C 0.7814(3) 0.7054(5) 1.0312(3) 0.0662(13) Uani 1 1 d .
H99A H 0.9196 0.2414 0.7251 0.099 Uiso 1 1 d R
H99B H 0.8364 0.2394 0.7151 0.099 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'
Cd Cd -0.8075 1.2024 '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
O99 Cd1 N3 85.07(9)
O99 Cd1 O1 88.70(9)
N3 Cd1 O1 136.83(9)
O99 Cd1 N2 102.90(9)
N3 Cd1 N2 69.34(9)
O1 Cd1 N2 152.91(9)
O99 Cd1 N97 176.50(10)
N3 Cd1 N97 93.73(10)
O1 Cd1 N97 89.93(11)
N2 Cd1 N97 79.70(10)
O99 Cd1 N1 95.63(9)
N3 Cd1 N1 136.90(9)
O1 Cd1 N1 86.20(9)
N2 Cd1 N1 68.54(9)
N97 Cd1 N1 87.49(10)
O99 Cd1 O2 91.12(9)
N3 Cd1 O2 84.65(8)
O1 Cd1 O2 52.76(9)
N2 Cd1 O2 148.90(8)
N97 Cd1 O2 85.49(10)
N1 Cd1 O2 138.26(9)
N7 O1 Cd1 96.77(19)
N7 O2 Cd1 91.43(19)
C1 N1 C5 118.3(3)
C1 N1 Cd1 121.4(2)
C5 N1 Cd1 116.2(2)
C6 N2 C19 122.6(3)
C6 N2 Cd1 119.32(19)
C19 N2 Cd1 116.50(19)
C24 N3 C20 118.6(3)
C24 N3 Cd1 122.7(2)
C20 N3 Cd1 117.9(2)
C9 N4 C8 117.2(3)
C7 N5 C13 120.3(3)
C18 N6 C14 117.9(3)
O3 N7 O1 120.7(3)
O3 N7 O2 120.9(3)
O1 N7 O2 118.4(3)
C98 N97 Cd1 131.3(3)
C98 N98 C99 122.2(4)
N1 C1 C2 122.9(4)
C3 C2 C1 118.8(3)
C2 C3 C4 119.2(4)
C3 C4 C5 119.0(3)
N1 C5 C4 121.6(3)
N1 C5 C6 116.1(3)
C4 C5 C6 122.2(3)
N2 C6 C7 117.3(3)
N2 C6 C5 115.8(3)
C7 C6 C5 126.8(3)
N5 C7 C6 119.0(3)
N5 C7 C8 116.3(3)
C6 C7 C8 124.7(3)
N4 C8 C12 122.9(3)
N4 C8 C7 115.3(3)
C12 C8 C7 121.7(3)
N4 C9 C10 123.1(4)
C11 C10 C9 119.3(4)
C10 C11 C12 119.2(4)
C8 C12 C11 118.3(4)
N5 C13 C19 119.2(3)
N5 C13 C14 116.5(3)
C19 C13 C14 124.2(3)
N6 C14 C15 122.6(3)
N6 C14 C13 116.8(3)
C15 C14 C13 120.5(3)
C16 C15 C14 118.5(3)
C17 C16 C15 118.6(4)
C16 C17 C18 119.9(4)
N6 C18 C17 122.4(4)
N2 C19 C13 117.0(3)
N2 C19 C20 116.0(3)
C13 C19 C20 126.9(3)
N3 C20 C21 121.2(3)
N3 C20 C19 115.6(3)
C21 C20 C19 123.1(3)
C22 C21 C20 119.1(3)
C21 C22 C23 119.8(3)
C24 C23 C22 118.3(3)
N3 C24 C23 123.0(3)
N97 C98 N98 172.3(4)
N99 C99 N98 173.7(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd1 O99 2.272(2)
Cd1 N3 2.355(3)
Cd1 O1 2.358(3)
Cd1 N2 2.362(2)
Cd1 N97 2.365(3)
Cd1 N1 2.386(3)
Cd1 O2 2.468(3)
O1 N7 1.248(4)
O2 N7 1.252(3)
O3 N7 1.237(3)
N1 C1 1.334(4)
N1 C5 1.343(4)
N2 C6 1.329(4)
N2 C19 1.331(4)
N3 C24 1.336(4)
N3 C20 1.343(4)
N4 C9 1.331(4)
N4 C8 1.344(4)
N5 C7 1.332(4)
N5 C13 1.335(4)
N6 C18 1.335(4)
N6 C14 1.337(4)
N97 C98 1.142(5)
N98 C98 1.283(5)
N98 C99 1.287(6)
N99 C99 1.116(6)
C1 C2 1.374(5)
C2 C3 1.369(5)
C3 C4 1.377(5)
C4 C5 1.388(4)
C5 C6 1.487(4)
C6 C7 1.415(4)
C7 C8 1.476(4)
C8 C12 1.379(5)
C9 C10 1.379(6)
C10 C11 1.352(6)
C11 C12 1.386(5)
C13 C19 1.419(4)
C13 C14 1.480(4)
C14 C15 1.388(5)
C15 C16 1.382(5)
C16 C17 1.363(5)
C17 C18 1.375(5)
C19 C20 1.477(4)
C20 C21 1.393(4)
C21 C22 1.367(5)
C22 C23 1.376(5)
C23 C24 1.373(5)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O99 H99A N6 0.75 2.05 2.793(4) 175.3 2_646
O99 H99B N97 0.66 2.37 3.005(4) 162.7 2_646
C4 H4 N4 0.93 2.61 2.959(5) 102.6 .
C17 H17 O3 0.93 2.60 3.288(5) 131.3 1_455
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354224
