#------------------------------------------------------------------------------
#$Date: 2025-03-04 04:23:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250067.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_7250067
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            'C21 H17 Cd N2 O11'
_chemical_formula_weight         585.77
_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-2019/1
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.415(6)
_cell_angle_beta                 97.524(6)
_cell_angle_gamma                92.705(9)
_cell_formula_units_Z            2
_cell_length_a                   8.328(3)
_cell_length_b                   10.399(3)
_cell_length_c                   12.543(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.44
_cell_volume                     1070.1(6)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         1.646
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       plate
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.213
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0749P)²+2.0348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3718
_reflns_number_total             4203
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01119h2.cif
_cod_data_source_block           3
_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               7250067
_shelx_shelxl_version_number     2019/1
_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   0.736
_shelx_estimated_absorpt_t_max   0.899
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 0.71748(4) 0.34935(3) 0.00717(3) 0.02951(15) Uani 1 1 d . . . . .
O1 O 0.8941(6) 0.1441(4) 0.3633(3) 0.0559(12) Uani 1 1 d . . . . .
O2 O 0.7174(5) 0.4290(4) 0.1783(3) 0.0411(9) Uani 1 1 d . . . . .
O3 O 0.4564(5) 0.4057(4) 0.2028(3) 0.0412(9) Uani 1 1 d . . . . .
O4 O 0.2593(5) 0.6665(4) 0.1743(3) 0.0396(9) Uani 1 1 d . . . . .
O5 O 0.5151(4) 0.6743(3) 0.1466(3) 0.0357(8) Uani 1 1 d . . . . .
O6 O 0.5796(7) 0.9212(5) 0.7061(3) 0.0710(15) Uani 1 1 d . . . . .
O7 O 0.7567(5) 0.7700(4) 0.7115(3) 0.0448(9) Uani 1 1 d . . . . .
O8 O 0.9098(5) 0.6056(5) 0.7316(3) 0.0552(11) Uani 1 1 d . . . . .
O9 O 0.9889(5) 0.3635(5) 0.0512(3) 0.0559(12) Uani 1 1 d . . . . .
H9B H 1.019722 0.406709 0.112201 0.067 Uiso 1 1 d R U . . .
H9C H 1.039992 0.391289 0.002811 0.067 Uiso 1 1 d R U . . .
O10 O 0.6968(4) 0.5703(3) -0.0082(3) 0.0349(8) Uani 1 1 d . . . . .
H10B H 0.622194 0.595884 0.027511 0.042 Uiso 1 1 d R U . . .
H10C H 0.665565 0.579101 -0.074259 0.042 Uiso 1 1 d R U . . .
N1 N 0.7174(6) 0.1396(4) 0.0386(4) 0.0428(11) Uani 1 1 d . . . . .
N2 N 0.8711(7) -0.0498(4) 0.2617(4) 0.0454(12) Uani 1 1 d . . . . .
H2A H 0.885093 -0.130763 0.265168 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6967(9) 0.0452(6) -0.0432(5) 0.0573(18) Uani 1 1 d . . . . .
H1A H 0.656320 0.064641 -0.112120 0.069 Uiso 1 1 calc R U . . .
C2 C 0.7336(12) -0.0794(6) -0.0277(5) 0.072(2) Uani 1 1 d . . . . .
H2B H 0.718945 -0.143275 -0.085884 0.086 Uiso 1 1 calc R U . . .
C3 C 0.7921(10) -0.1096(6) 0.0732(5) 0.0593(19) Uani 1 1 d . . . . .
H3A H 0.818282 -0.193727 0.084322 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8117(8) -0.0132(5) 0.1588(4) 0.0397(12) Uani 1 1 d . . . . .
C5 C 0.7729(8) 0.1106(5) 0.1379(4) 0.0413(13) Uani 1 1 d . . . . .
H5A H 0.785753 0.175992 0.194888 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9084(7) 0.0281(5) 0.3555(4) 0.0390(12) Uani 1 1 d . . . . .
C7 C 0.9663(9) -0.0428(6) 0.4509(5) 0.0535(17) Uani 1 1 d . . . . .
H7A H 0.876323 -0.096539 0.467538 0.064 Uiso 1 1 calc R U . . .
H7B H 1.049087 -0.099709 0.431220 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5999(6) 0.4432(4) 0.2326(4) 0.0303(11) Uani 1 1 d . . . . .
C9 C 0.6478(6) 0.5067(4) 0.3460(4) 0.0266(9) Uani 1 1 d . . . . .
C10 C 0.7579(6) 0.4434(5) 0.4110(4) 0.0331(11) Uani 1 1 d . . . . .
H10A H 0.799596 0.368361 0.382154 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8085(6) 0.4894(5) 0.5193(4) 0.0356(11) Uani 1 1 d . . . . .
H11A H 0.881791 0.444769 0.562143 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7489(6) 0.6009(5) 0.5616(4) 0.0302(10) Uani 1 1 d . . . . .
C13 C 0.6314(6) 0.6667(4) 0.4983(4) 0.0268(10) Uani 1 1 d . . . . .
C14 C 0.5787(6) 0.6203(4) 0.3881(4) 0.0267(10) Uani 1 1 d . . . . .
C15 C 0.4603(6) 0.6921(4) 0.3292(4) 0.0267(10) Uani 1 1 d . . . . .
C16 C 0.4085(6) 0.6715(4) 0.2086(4) 0.0289(10) Uani 1 1 d . . . . .
C17 C 0.3918(7) 0.7937(5) 0.3816(4) 0.0355(11) Uani 1 1 d . . . . .
H17A H 0.309032 0.834856 0.343712 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4433(7) 0.8366(5) 0.4905(4) 0.0407(13) Uani 1 1 d . . . . .
H18A H 0.394767 0.905141 0.524165 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5652(7) 0.7773(5) 0.5470(4) 0.0328(11) Uani 1 1 d . . . . .
C20 C 0.6279(8) 0.8296(5) 0.6588(4) 0.0428(13) Uani 1 1 d . . . . .
C21 C 0.8102(6) 0.6551(6) 0.6725(4) 0.0380(12) Uani 1 1 d . . . . .
O11 O 0.9551(6) -0.3207(4) 0.2508(4) 0.0640(13) Uani 1 1 d . . . . .
H11B H 0.877369 -0.378034 0.246654 0.077 Uiso 1 1 d R U . . .
H11C H 1.044976 -0.351844 0.272284 0.077 Uiso 1 1 d R U . . .
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 O9 84.17(15) . . ?
O2 Cd N1 96.29(15) . . ?
O9 Cd N1 88.63(19) . . ?
O2 Cd O4 162.04(15) . 2_665 ?
O9 Cd O4 91.42(14) . 2_665 ?
N1 Cd O4 101.01(15) . 2_665 ?
O2 Cd O10 77.86(13) . . ?
O9 Cd O10 94.90(15) . . ?
N1 Cd O10 172.79(15) . . ?
O4 Cd O10 85.21(13) 2_665 . ?
O2 Cd O5 128.63(13) . 2_665 ?
O9 Cd O5 145.34(13) . 2_665 ?
N1 Cd O5 97.15(14) . 2_665 ?
O4 Cd O5 53.92(12) 2_665 2_665 ?
O10 Cd O5 83.51(12) . 2_665 ?
O2 Cd C16 151.58(14) . 2_665 ?
O9 Cd C16 118.31(15) . 2_665 ?
N1 Cd C16 101.10(15) . 2_665 ?
O4 Cd C16 26.90(14) 2_665 2_665 ?
O10 Cd C16 82.76(12) . 2_665 ?
O5 Cd C16 27.04(13) 2_665 2_665 ?
C8 O2 Cd 130.0(3) . . ?
C16 O4 Cd 97.2(3) . 2_665 ?
C16 O5 Cd 86.4(3) . 2_665 ?
C21 O7 C20 123.5(4) . . ?
Cd O9 H9B 112.7 . . ?
Cd O9 H9C 114.0 . . ?
H9B O9 H9C 110.6 . . ?
Cd O10 H10B 107.7 . . ?
Cd O10 H10C 107.6 . . ?
H10B O10 H10C 107.2 . . ?
C5 N1 C1 119.0(5) . . ?
C5 N1 Cd 118.5(3) . . ?
C1 N1 Cd 121.0(4) . . ?
C6 N2 C4 127.5(5) . . ?
C6 N2 H2A 116.3 . . ?
C4 N2 H2A 116.3 . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2B 120.1 . . ?
C1 C2 H2B 120.1 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 N2 124.9(5) . . ?
C3 C4 N2 116.8(5) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
O1 C6 N2 123.8(5) . . ?
O1 C6 C7 122.5(5) . . ?
N2 C6 C7 113.7(5) . . ?
C7 C7 C6 114.0(6) 2_756 . ?
C7 C7 H7A 108.7 2_756 . ?
C6 C7 H7A 108.7 . . ?
C7 C7 H7B 108.7 2_756 . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O3 C8 O2 126.6(5) . . ?
O3 C8 C9 119.0(4) . . ?
O2 C8 C9 114.4(4) . . ?
C10 C9 C14 120.7(4) . . ?
C10 C9 C8 115.7(4) . . ?
C14 C9 C8 123.5(4) . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 C21 119.7(5) . . ?
C13 C12 C21 119.5(5) . . ?
C19 C13 C12 119.1(4) . . ?
C19 C13 C14 120.7(4) . . ?
C12 C13 C14 120.2(4) . . ?
C9 C14 C13 117.3(4) . . ?
C9 C14 C15 125.7(4) . . ?
C13 C14 C15 117.0(4) . . ?
C17 C15 C14 120.1(4) . . ?
C17 C15 C16 114.8(4) . . ?
C14 C15 C16 125.0(4) . . ?
O5 C16 O4 122.3(4) . . ?
O5 C16 C15 118.9(4) . . ?
O4 C16 C15 118.3(4) . . ?
O5 C16 Cd 66.6(3) . 2_665 ?
O4 C16 Cd 55.9(2) . 2_665 ?
C15 C16 Cd 173.2(3) . 2_665 ?
C15 C17 C18 121.8(5) . . ?
C15 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C13 120.3(5) . . ?
C18 C19 C20 119.3(5) . . ?
C13 C19 C20 120.3(5) . . ?
O6 C20 O7 117.5(5) . . ?
O6 C20 C19 125.0(6) . . ?
O7 C20 C19 117.5(5) . . ?
O8 C21 O7 117.1(5) . . ?
O8 C21 C12 123.8(5) . . ?
O7 C21 C12 119.1(5) . . ?
H11B O11 H11C 110.4 . . ?
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 2.226(4) . ?
Cd O9 2.250(4) . ?
Cd N1 2.253(5) . ?
Cd O4 2.300(4) 2_665 ?
Cd O10 2.336(4) . ?
Cd O5 2.534(4) 2_665 ?
Cd C16 2.756(5) 2_665 ?
O1 C6 1.213(6) . ?
O2 C8 1.270(6) . ?
O3 C8 1.238(6) . ?
O4 C16 1.257(6) . ?
O5 C16 1.256(6) . ?
O6 C20 1.188(7) . ?
O7 C21 1.365(7) . ?
O7 C20 1.388(7) . ?
O8 C21 1.206(7) . ?
O9 H9B 0.8521 . ?
O9 H9C 0.8498 . ?
O10 H10B 0.8509 . ?
O10 H10C 0.8501 . ?
N1 C5 1.338(7) . ?
N1 C1 1.339(7) . ?
N2 C6 1.356(7) . ?
N2 C4 1.413(7) . ?
N2 H2A 0.8600 . ?
C1 C2 1.372(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(9) . ?
C2 H2B 0.9300 . ?
C3 C4 1.386(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.503(8) . ?
C7 C7 1.480(11) 2_756 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(6) . ?
C9 C10 1.378(7) . ?
C9 C14 1.425(6) . ?
C10 C11 1.401(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.420(7) . ?
C12 C21 1.467(7) . ?
C13 C19 1.419(7) . ?
C13 C14 1.426(6) . ?
C14 C15 1.436(6) . ?
C15 C17 1.377(7) . ?
C15 C16 1.509(6) . ?
C17 C18 1.400(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.366(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.474(7) . ?
O11 H11B 0.8525 . ?
O11 H11C 0.8510 . ?
