Coordination polymers constructed from bis-pyridyl-bis-amides and 1,4,5,8-naphthalenetetracarboxylic acid: ligand transformation and metal ion sensing
Chen, Wei-Hao; Chen, Yen-Hsin; Thapa, Kedar Bahadur; Liu, Shih-Miao; Chen, Jhy-Der; CrystEngComm 27 (2025) 606–615; doi:10.1039/D4CE01119H

data_7250069
_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            'C38 H18 Cd N4 O12'
_chemical_formula_weight         834.96
_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                97.2892(13)
_cell_angle_beta                 99.3233(13)
_cell_angle_gamma                105.7654(13)
_cell_formula_units_Z            2
_cell_length_a                   10.4465(6)
_cell_length_b                   12.6964(7)
_cell_length_c                   13.5740(8)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.25
_cell_volume                     1681.84(17)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33484
_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         25.997
_diffrn_reflns_theta_min         1.545
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.9358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5039
_reflns_number_total             6620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01119h2.cif
_cod_data_source_block           5a
_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_original_cell_volume        1681.83(17)
_cod_database_code               7250069
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              2751
_shelx_fab_checksum              35821