#------------------------------------------------------------------------------
#$Date: 2025-03-04 04:23:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250065.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_7250065
loop_
_publ_author_name
'Chen, Wei-Hao'
'Chen, Yen-Hsin'
'Thapa, Kedar Bahadur'
'Liu, Shih-Miao'
'Chen, Jhy-Der'
_publ_section_title
;
 Coordination polymers constructed from bis-pyridyl-bis-amides and
 1,4,5,8-naphthalenetetracarboxylic acid: ligand transformation and metal
 ion sensing
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              606
_journal_page_last               615
_journal_paper_doi               10.1039/D4CE01119H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C22 H17 Cd N2 O10'
_chemical_formula_weight         581.77
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.8797(16)
_cell_angle_beta                 91.182(2)
_cell_angle_gamma                94.865(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5267(6)
_cell_length_b                   11.4086(9)
_cell_length_c                   13.3971(10)
_cell_measurement_reflns_used    6016
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.72
_cell_volume                     1037.85(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12681
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.152
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       plate
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0332
_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)+(0.0223P)²+0.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4025
_reflns_number_total             5049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01119h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7250065
_shelx_shelxl_version_number     2017/1
_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   0.730
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd -0.16705(3) 0.79378(2) 0.98305(2) 0.02673(7) Uani 1 1 d . . . . .
N1 N -0.2154(3) 0.5988(2) 0.99103(17) 0.0245(5) Uani 1 1 d . . . . .
O1 O -0.1165(3) 0.31608(19) 0.68067(15) 0.0407(6) Uani 1 1 d . . . . .
C1 C -0.2845(4) 0.5892(3) 1.0793(2) 0.0282(6) Uani 1 1 d . . . . .
H1A H -0.309331 0.664395 1.138901 0.034 Uiso 1 1 calc R U . . .
O2 O 0.0068(3) 0.70770(19) 0.84762(15) 0.0371(5) Uani 1 1 d . . . . .
N2 N -0.1613(3) 0.2534(2) 0.81900(17) 0.0268(5) Uani 1 1 d . . . . .
H2A H -0.165326 0.186470 0.833195 0.032 Uiso 1 1 calc R U . . .
C2 C -0.3195(4) 0.4718(3) 1.0840(2) 0.0311(7) Uani 1 1 d . . . . .
H2B H -0.367180 0.467579 1.146017 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2835(4) 0.3601(3) 0.9958(2) 0.0291(6) Uani 1 1 d . . . . .
H3A H -0.308641 0.279587 0.997253 0.035 Uiso 1 1 calc R U . . .
O3 O -0.0285(3) 0.85754(18) 0.78429(16) 0.0339(5) Uani 1 1 d . . . . .
C4 C -0.2090(4) 0.3686(2) 0.9046(2) 0.0225(6) Uani 1 1 d . . . . .
O4 O 0.3232(3) 0.94072(18) 0.90286(14) 0.0288(4) Uani 1 1 d . . . . .
C5 C -0.1783(4) 0.4899(2) 0.9052(2) 0.0237(6) Uani 1 1 d . . . . .
H5A H -0.130461 0.496708 0.844132 0.028 Uiso 1 1 calc R U . . .
O5 O 0.2596(3) 1.09601(17) 0.85230(15) 0.0338(5) Uani 1 1 d . . . . .
O6 O 0.3417(3) 0.3808(2) 0.32692(16) 0.0472(6) Uani 1 1 d . . . . .
C6 C -0.1099(4) 0.2349(2) 0.7170(2) 0.0254(6) Uani 1 1 d . . . . .
O7 O 0.4715(3) 0.5656(2) 0.33723(15) 0.0370(5) Uani 1 1 d . . . . .
C7 C -0.0404(4) 0.1048(3) 0.6535(2) 0.0292(6) Uani 1 1 d . . . . .
H7A H -0.117282 0.038265 0.663257 0.035 Uiso 1 1 calc R U . . .
H7B H 0.078017 0.106652 0.684445 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0304(4) 0.0676(2) 0.5309(2) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.052310 0.130878 0.520404 0.034 Uiso 1 1 calc R U . . .
H8B H -0.147181 0.069874 0.500099 0.034 Uiso 1 1 calc R U . . .
O8 O 0.6068(4) 0.7470(2) 0.34217(19) 0.0615(7) Uani 1 1 d . . . . .
O9 O -0.4143(3) 0.7829(3) 0.8836(2) 0.0454(7) Uani 1 1 d . . . . .
C9 C 0.0386(4) 0.7615(3) 0.7836(2) 0.0262(6) Uani 1 1 d . . . . .
O10 O 0.1063(3) 0.9203(2) 1.06643(19) 0.0327(5) Uani 1 1 d . . . . .
C10 C 0.1616(3) 0.6968(2) 0.6936(2) 0.0220(6) Uani 1 1 d . . . . .
C11 C 0.1324(4) 0.5637(3) 0.6378(2) 0.0260(6) Uani 1 1 d . . . . .
H11A H 0.062803 0.517091 0.668134 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2049(4) 0.4974(3) 0.5372(2) 0.0278(6) Uani 1 1 d . . . . .
H12A H 0.184637 0.407396 0.501038 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3062(4) 0.5650(3) 0.4914(2) 0.0243(6) Uani 1 1 d . . . . .
C14 C 0.3508(3) 0.7007(2) 0.5500(2) 0.0219(6) Uani 1 1 d . . . . .
C15 C 0.2842(3) 0.7687(2) 0.6553(2) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.3463(3) 0.9034(2) 0.7149(2) 0.0213(6) Uani 1 1 d . . . . .
C17 C 0.3048(3) 0.9844(2) 0.8328(2) 0.0229(6) Uani 1 1 d . . . . .
C18 C 0.4614(4) 0.9633(3) 0.6676(2) 0.0302(7) Uani 1 1 d . . . . .
H18A H 0.500311 1.051012 0.706661 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5208(4) 0.8957(3) 0.5629(2) 0.0326(7) Uani 1 1 d . . . . .
H19A H 0.598395 0.938390 0.532956 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4653(4) 0.7669(3) 0.5040(2) 0.0268(6) Uani 1 1 d . . . . .
C21 C 0.5219(4) 0.6985(3) 0.3916(2) 0.0362(7) Uani 1 1 d . . . . .
C22 C 0.3704(4) 0.4956(3) 0.3812(2) 0.0323(7) Uani 1 1 d . . . . .
H10C H 0.173(5) 0.924(3) 1.023(3) 0.050(12) Uiso 1 1 d . . . . .
H10D H 0.087(5) 0.996(4) 1.117(3) 0.078(14) Uiso 1 1 d . . . . .
H9C H -0.480(5) 0.836(4) 0.891(3) 0.060(13) Uiso 1 1 d . . . . .
H9D H -0.404(5) 0.742(4) 0.824(3) 0.056(13) Uiso 1 1 d . . . . .
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
_geom_angle_publ_flag
O2 Cd O5 161.91(8) . 2_577 ?
O2 Cd O9 98.43(9) . . ?
O5 Cd O9 98.50(9) 2_577 . ?
O2 Cd N1 89.29(7) . . ?
O5 Cd N1 94.31(7) 2_577 . ?
O9 Cd N1 99.01(9) . . ?
O2 Cd O10 80.34(8) . . ?
O5 Cd O10 82.22(8) 2_577 . ?
O9 Cd O10 144.13(9) . . ?
N1 Cd O10 116.76(8) . . ?
C1 N1 C5 119.0(2) . . ?
C1 N1 Cd 121.13(17) . . ?
C5 N1 Cd 119.85(17) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C9 O2 Cd 119.60(18) . . ?
C6 N2 C4 128.4(2) . . ?
C6 N2 H2A 115.8 . . ?
C4 N2 H2A 115.8 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 N2 123.7(2) . . ?
C3 C4 N2 118.1(2) . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C17 O5 Cd 116.20(17) . 2_577 ?
O1 C6 N2 123.3(2) . . ?
O1 C6 C7 122.9(2) . . ?
N2 C6 C7 113.8(2) . . ?
C22 O7 C21 124.2(2) . . ?
C6 C7 C8 114.1(2) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C8 112.2(3) . 2_556 ?
C7 C8 H8A 109.2 . . ?
C8 C8 H8A 109.2 2_556 . ?
C7 C8 H8B 109.2 . . ?
C8 C8 H8B 109.2 2_556 . ?
H8A C8 H8B 107.9 . . ?
Cd O9 H9C 130(3) . . ?
Cd O9 H9D 110(3) . . ?
H9C O9 H9D 111(4) . . ?
O3 C9 O2 126.4(2) . . ?
O3 C9 C10 117.3(2) . . ?
O2 C9 C10 116.1(2) . . ?
Cd O10 H10C 113(3) . . ?
Cd O10 H10D 111(3) . . ?
H10C O10 H10D 114(3) . . ?
C11 C10 C15 120.2(2) . . ?
C11 C10 C9 116.7(2) . . ?
C15 C10 C9 122.4(2) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 C22 119.5(2) . . ?
C14 C13 C22 120.1(2) . . ?
C20 C14 C13 119.4(2) . . ?
C20 C14 C15 120.5(2) . . ?
C13 C14 C15 120.1(2) . . ?
C14 C15 C10 117.2(2) . . ?
C14 C15 C16 117.6(2) . . ?
C10 C15 C16 125.2(2) . . ?
C18 C16 C15 119.7(2) . . ?
C18 C16 C17 116.5(2) . . ?
C15 C16 C17 123.6(2) . . ?
O4 C17 O5 125.2(2) . . ?
O4 C17 C16 119.4(2) . . ?
O5 C17 C16 115.4(2) . . ?
C16 C18 C19 121.7(3) . . ?
C16 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C14 120.3(2) . . ?
C19 C20 C21 119.5(3) . . ?
C14 C20 C21 120.3(3) . . ?
O8 C21 O7 116.8(3) . . ?
O8 C21 C20 125.7(3) . . ?
O7 C21 C20 117.5(3) . . ?
O6 C22 O7 117.4(2) . . ?
O6 C22 C13 124.3(3) . . ?
O7 C22 C13 118.3(2) . . ?
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
Cd O2 2.1876(19) . ?
Cd O5 2.1933(18) 2_577 ?
Cd O9 2.230(3) . ?
Cd N1 2.271(2) . ?
Cd O10 2.368(2) . ?
N1 C1 1.344(3) . ?
N1 C5 1.346(3) . ?
O1 C6 1.218(3) . ?
C1 C2 1.371(4) . ?
C1 H1A 0.9300 . ?
O2 C9 1.263(3) . ?
N2 C6 1.361(3) . ?
N2 C4 1.414(3) . ?
N2 H2A 0.8600 . ?
C2 C3 1.378(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.391(4) . ?
C3 H3A 0.9300 . ?
O3 C9 1.242(3) . ?
C4 C5 1.380(3) . ?
O4 C17 1.245(3) . ?
C5 H5A 0.9300 . ?
O5 C17 1.266(3) . ?
O6 C22 1.197(3) . ?
C6 C7 1.513(3) . ?
O7 C22 1.369(4) . ?
O7 C21 1.391(4) . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.528(5) 2_556 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O8 C21 1.191(4) . ?
O9 H9C 0.79(4) . ?
O9 H9D 0.75(4) . ?
C9 C10 1.506(3) . ?
O10 H10C 0.79(3) . ?
O10 H10D 0.87(4) . ?
C10 C11 1.377(3) . ?
C10 C15 1.426(4) . ?
C11 C12 1.389(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.367(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.416(4) . ?
C13 C22 1.466(3) . ?
C14 C20 1.413(4) . ?
C14 C15 1.420(3) . ?
C15 C16 1.431(3) . ?
C16 C18 1.381(4) . ?
C16 C17 1.512(3) . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.468(4) . ?
