#------------------------------------------------------------------------------
#$Date: 2025-03-04 04:23:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250071.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_7250071
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 H19 Cd N4 O7.5'
_chemical_formula_weight         559.80
_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-2018/3
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.047(3)
_cell_angle_beta                 94.160(3)
_cell_angle_gamma                112.725(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1088(13)
_cell_length_b                   10.4401(13)
_cell_length_c                   11.9209(14)
_cell_measurement_reflns_used    6616
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.23
_cell_volume                     1092.2(2)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(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  0.0847
_diffrn_reflns_av_unetI/netI     0.0771
_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       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21501
_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         25.998
_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0378
_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)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3249
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01119h2.cif
_cod_data_source_block           7
_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_formula_sum        'C21 H19 Cd N4 O7.50'
_cod_database_code               7250071
_shelx_shelxl_version_number     2018/3
_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   0.678
_shelx_estimated_absorpt_t_max   0.902
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 -0.52268(3) -0.85818(3) 0.19396(2) 0.02320(9) Uani 1 1 d . . . . .
O1 O -0.8808(3) -1.0621(3) 0.5563(3) 0.0535(9) Uani 1 1 d . . . . .
O2 O -0.8812(3) -0.5828(3) 0.5187(2) 0.0379(7) Uani 1 1 d . . . . .
O3 O -0.3123(2) -0.6816(3) 0.1899(2) 0.0271(6) Uani 1 1 d . . . . .
O4 O -0.3911(3) -0.7203(3) -0.0028(2) 0.0293(6) Uani 1 1 d . . . . .
O5 O 0.2932(3) -0.0645(3) 0.1918(2) 0.0288(6) Uani 1 1 d . . . . .
O6 O 0.2101(3) -0.1193(3) -0.0018(2) 0.0302(6) Uani 1 1 d . . . . .
O7 O -0.4075(3) -1.0058(3) 0.1287(2) 0.0364(7) Uani 1 1 d . . . . .
H7B H -0.343115 -0.965664 0.091944 0.044 Uiso 1 1 d R U . . .
H7C H -0.469705 -1.087584 0.079594 0.044 Uiso 1 1 d R U . . .
N1 N -0.4765(3) -0.8016(3) 0.3986(3) 0.0289(8) Uani 1 1 d . . . . .
N2 N -0.8407(3) -0.8308(4) 0.5666(3) 0.0370(9) Uani 1 1 d . . . . .
H2A H -0.875038 -0.776614 0.543609 0.044 Uiso 1 1 calc R U . . .
N3 N -0.6672(3) -0.7400(3) 0.1715(3) 0.0291(8) Uani 1 1 d . . . . .
N4 N -1.0396(3) -0.6243(3) 0.3526(3) 0.0279(8) Uani 1 1 d . . . . .
H4A H -1.100846 -0.596919 0.324088 0.034 Uiso 1 1 calc R U . . .
C1 C -0.5774(4) -0.7832(4) 0.4610(3) 0.0333(10) Uani 1 1 d . . . . .
H1A H -0.651543 -0.767647 0.424216 0.040 Uiso 1 1 calc R U . . .
C2 C -0.5777(4) -0.7859(4) 0.5754(3) 0.0295(9) Uani 1 1 d . . . . .
C3 C -0.4658(4) -0.8066(4) 0.6301(3) 0.0357(10) Uani 1 1 d . . . . .
H3A H -0.462457 -0.810218 0.707260 0.043 Uiso 1 1 calc R U . . .
C4 C -0.3590(4) -0.8218(4) 0.5690(4) 0.0386(11) Uani 1 1 d . . . . .
H4B H -0.281615 -0.833487 0.605021 0.046 Uiso 1 1 calc R U . . .
C5 C -0.3687(4) -0.8195(4) 0.4536(3) 0.0333(10) Uani 1 1 d . . . . .
H5A H -0.297036 -0.830894 0.412540 0.040 Uiso 1 1 calc R U . . .
C6 C -0.6939(4) -0.7630(5) 0.6404(3) 0.0467(12) Uani 1 1 d . . . . .
H6A H -0.697414 -0.802384 0.705473 0.056 Uiso 1 1 calc R U . . .
H6B H -0.665171 -0.658138 0.674872 0.056 Uiso 1 1 calc R U . . .
C7 C -0.9223(4) -0.9749(5) 0.5345(3) 0.0330(10) Uani 1 1 d . . . . .
C8 C -0.6192(4) -0.6172(4) 0.1414(3) 0.0324(10) Uani 1 1 d . . . . .
H8A H -0.534502 -0.592395 0.110282 0.039 Uiso 1 1 calc R U . . .
C9 C -0.6902(4) -0.5273(4) 0.1547(3) 0.0321(10) Uani 1 1 d . . . . .
H9A H -0.655289 -0.444150 0.131471 0.039 Uiso 1 1 calc R U . . .
C10 C -0.8143(4) -0.5617(4) 0.2033(3) 0.0297(9) Uani 1 1 d . . . . .
H10A H -0.860198 -0.498491 0.217183 0.036 Uiso 1 1 calc R U . . .
C11 C -0.8703(4) -0.6898(4) 0.2311(3) 0.0218(8) Uani 1 1 d . . . . .
C12 C -0.7927(4) -0.7751(4) 0.2133(3) 0.0258(9) Uani 1 1 d . . . . .
H12A H -0.829147 -0.861991 0.231209 0.031 Uiso 1 1 calc R U . . .
C13 C -1.0118(4) -0.7406(4) 0.2742(3) 0.0280(9) Uani 1 1 d . . . . .
H13A H -1.091882 -0.794520 0.205357 0.034 Uiso 1 1 calc R U . . .
H13B H -1.011837 -0.808379 0.315727 0.034 Uiso 1 1 calc R U . . .
C14 C -0.9744(4) -0.5584(4) 0.4666(3) 0.0258(9) Uani 1 1 d . . . . .
C15 C -0.2940(4) -0.6623(4) 0.0897(3) 0.0216(8) Uani 1 1 d . . . . .
C16 C -0.1458(3) -0.5480(4) 0.0905(3) 0.0151(8) Uani 1 1 d . . . . .
C17 C -0.0981(4) -0.4165(4) 0.1811(3) 0.0233(9) Uani 1 1 d . . . . .
H17A H -0.147095 -0.409907 0.244050 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0225(4) -0.2921(4) 0.1811(3) 0.0229(9) Uani 1 1 d . . . . .
H18A H 0.050693 -0.203872 0.242904 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1001(3) -0.2977(4) 0.0914(3) 0.0175(8) Uani 1 1 d . . . . .
C20 C 0.2105(4) -0.1504(4) 0.0914(3) 0.0220(8) Uani 1 1 d . . . . .
C21 C -0.0620(3) -0.5638(3) -0.0007(3) 0.0148(8) Uani 1 1 d . . . . .
O8 O -1.099(2) -1.078(2) 0.0858(19) 0.381(11) Uiso 0.5 1 d . . P . .
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
O3 Cd O5 167.76(9) . 1_445 ?
O3 Cd O7 83.11(9) . . ?
O5 Cd O7 84.85(9) 1_445 . ?
O3 Cd N3 96.79(10) . . ?
O5 Cd N3 95.05(10) 1_445 . ?
O7 Cd N3 154.94(10) . . ?
O3 Cd N1 95.16(9) . . ?
O5 Cd N1 85.58(9) 1_445 . ?
O7 Cd N1 103.91(10) . . ?
N3 Cd N1 101.07(11) . . ?
C15 O3 Cd 117.6(2) . . ?
C20 O5 Cd 117.2(2) . 1_665 ?
Cd O7 H7B 109.0 . . ?
Cd O7 H7C 109.0 . . ?
H7B O7 H7C 107.9 . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Cd 121.1(3) . . ?
C1 N1 Cd 119.9(2) . . ?
C7 N2 C6 121.1(3) . . ?
C7 N2 H2A 119.5 . . ?
C6 N2 H2A 119.5 . . ?
C8 N3 C12 117.3(3) . . ?
C8 N3 Cd 122.4(2) . . ?
C12 N3 Cd 118.9(2) . . ?
C14 N4 C13 122.6(3) . . ?
C14 N4 H4A 118.7 . . ?
C13 N4 H4A 118.7 . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 117.6(4) . . ?
C1 C2 C6 121.2(3) . . ?
C3 C2 C6 121.2(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4B 120.5 . . ?
C3 C4 H4B 120.5 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C2 114.9(3) . . ?
N2 C6 H6A 108.6 . . ?
C2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C2 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 124.5(4) . . ?
O1 C7 C7 121.5(5) . 2_336 ?
N2 C7 C7 114.0(5) . 2_336 ?
N3 C8 C9 122.5(4) . . ?
N3 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C13 122.9(3) . . ?
C12 C11 C13 120.2(3) . . ?
N3 C12 C11 124.1(3) . . ?
N3 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
N4 C13 C11 115.1(3) . . ?
N4 C13 H13A 108.5 . . ?
C11 C13 H13A 108.5 . . ?
N4 C13 H13B 108.5 . . ?
C11 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O2 C14 N4 125.9(3) . . ?
O2 C14 C14 120.9(4) . 2_346 ?
N4 C14 C14 113.2(4) . 2_346 ?
O4 C15 O3 125.3(3) . . ?
O4 C15 C16 119.0(3) . . ?
O3 C15 C16 115.4(3) . . ?
C17 C16 C21 119.8(3) . . ?
C17 C16 C15 115.0(3) . . ?
C21 C16 C15 124.9(3) . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C21 119.0(3) . 2_545 ?
C18 C19 C20 115.3(3) . . ?
C21 C19 C20 125.4(3) 2_545 . ?
O6 C20 O5 125.2(3) . . ?
O6 C20 C19 119.4(3) . . ?
O5 C20 C19 115.3(3) . . ?
C21 C21 C19 120.1(4) 2_545 2_545 ?
C21 C21 C16 118.0(4) 2_545 . ?
C19 C21 C16 121.9(3) 2_545 . ?
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 O3 2.227(2) . ?
Cd O5 2.229(2) 1_445 ?
Cd O7 2.279(2) . ?
Cd N3 2.291(3) . ?
Cd N1 2.312(3) . ?
O1 C7 1.218(4) . ?
O2 C14 1.235(4) . ?
O3 C15 1.280(4) . ?
O4 C15 1.249(4) . ?
O5 C20 1.272(4) . ?
O6 C20 1.241(4) . ?
O7 H7B 0.8500 . ?
O7 H7C 0.8500 . ?
N1 C5 1.331(4) . ?
N1 C1 1.347(4) . ?
N2 C7 1.329(5) . ?
N2 C6 1.460(5) . ?
N2 H2A 0.8600 . ?
N3 C8 1.344(4) . ?
N3 C12 1.350(4) . ?
N4 C14 1.326(4) . ?
N4 C13 1.450(4) . ?
N4 H4A 0.8600 . ?
C1 C2 1.373(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.383(5) . ?
C2 C6 1.511(5) . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.536(7) 2_336 ?
C8 C9 1.370(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(5) . ?
C11 C13 1.505(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.549(7) 2_346 ?
C15 C16 1.510(4) . ?
C16 C17 1.370(4) . ?
C16 C21 1.438(4) . ?
C17 C18 1.396(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18A 0.9300 . ?
C19 C21 1.432(4) 2_545 ?
C19 C20 1.512(5) . ?
C21 C21 1.429(6) 2_545 ?
