#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:07:56 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250433.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_7250433
loop_
_publ_author_name
'Rasphone, Arigna'
'Zhang, Hong-Chuan'
'Lee, Yun-Syuan'
'Ye, Yu-Hui'
'Kuo, Ying-Tong'
'Lai, Yi-Fang'
'Chen, Zhi-Ling'
'Wang, Song-Wei'
'Chen, Jhy-Der'
_publ_section_title
;
 Zn(ii), Cd(ii) and Hg(ii) halide coordination polymers supported by
 bis-pyridyl-bis-amide: structural diversity and structural transformation
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4404
_journal_page_last               4414
_journal_paper_doi               10.1039/D5CE00465A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C14 H14 I2 N4 O2 Zn'
_chemical_formula_weight         589.46
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.51(6)
_cell_angle_beta                 112.25(6)
_cell_angle_gamma                110.10(8)
_cell_formula_units_Z            2
_cell_length_a                   8.61(2)
_cell_length_b                   10.55(3)
_cell_length_c                   10.87(3)
_cell_measurement_reflns_used    1176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.52
_cell_volume                     833(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2605
_diffrn_reflns_av_unetI/netI     0.2765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.0824
_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)+(0.0183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1309
_reflns_number_total             3279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00465a2.cif
_cod_data_source_block           2
_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/rss-feeds/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 

 Adding full bibliography for 7250429--7250439.cif.
;
_cod_database_code               7250433
_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   0.305
_shelx_estimated_absorpt_t_max   0.625
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
Zn Zn 1.1622(3) 0.8346(2) 0.7289(2) 0.0342(6) Uani 1 1 d . . . . .
I1 I 1.30475(18) 0.97179(14) 0.59625(14) 0.0442(4) Uani 1 1 d . . . . .
I2 I 1.34215(19) 0.75846(15) 0.92370(15) 0.0515(5) Uani 1 1 d . . . . .
O1 O 0.164(2) 0.4884(14) 0.1465(15) 0.064(5) Uani 1 1 d . . . . .
O2 O 0.2768(19) 0.3676(15) -0.0866(14) 0.069(5) Uani 1 1 d . . . . .
N1 N 0.9438(18) 0.6704(14) 0.5937(14) 0.027(3) Uani 1 1 d . . . . .
N2 N 0.441(2) 0.5341(17) 0.1582(16) 0.052(5) Uani 1 1 d . . . . .
H2A H 0.500614 0.512180 0.118237 0.062 Uiso 1 1 calc R U . . .
N3 N 0.010(2) 0.3250(15) -0.0880(17) 0.046(5) Uani 1 1 d . . . . .
H3A H -0.045001 0.345744 -0.043164 0.055 Uiso 1 1 calc R U . . .
N4 N 0.0153(18) -0.0790(14) -0.2185(14) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.910(3) 0.544(2) 0.601(2) 0.052(4) Uani 1 1 d . . . . .
H1A H 0.992049 0.524994 0.674125 0.062 Uiso 1 1 calc R U . . .
C2 C 0.761(3) 0.439(2) 0.506(2) 0.052(4) Uani 1 1 d . . . . .
H2B H 0.742496 0.348205 0.511577 0.062 Uiso 1 1 calc R U . . .
C3 C 0.638(3) 0.464(2) 0.405(2) 0.054(6) Uani 1 1 d . . . . .
H3B H 0.528436 0.390406 0.345503 0.065 Uiso 1 1 calc R U . . .
C4 C 0.668(3) 0.593(2) 0.3875(17) 0.030(5) Uani 1 1 d . . . . .
C5 C 0.825(2) 0.6928(18) 0.4891(18) 0.030(5) Uani 1 1 d . . . . .
H5A H 0.848911 0.784719 0.483913 0.035 Uiso 1 1 calc R U . . .
C6 C 0.538(3) 0.6318(19) 0.2817(19) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.452692 0.644798 0.313793 0.056 Uiso 1 1 calc R U . . .
H6B H 0.605482 0.719936 0.267729 0.056 Uiso 1 1 calc R U . . .
C7 C 0.264(3) 0.474(2) 0.101(2) 0.047(6) Uani 1 1 d . . . . .
C8 C 0.187(3) 0.385(2) -0.040(2) 0.047(3) Uani 1 1 d . . . . .
C9 C -0.094(2) 0.2234(19) -0.2180(17) 0.042(5) Uani 1 1 d . . . . .
H9A H -0.038079 0.252766 -0.279179 0.050 Uiso 1 1 calc R U . . .
H9B H -0.217560 0.218974 -0.258822 0.050 Uiso 1 1 calc R U . . .
C10 C -0.101(3) 0.0848(18) -0.2035(17) 0.035(5) Uani 1 1 d . . . . .
C11 C -0.213(2) 0.001(2) -0.1600(19) 0.044(5) Uani 1 1 d . . . . .
H11A H -0.291809 0.030278 -0.137753 0.053 Uiso 1 1 calc R U . . .
C12 C -0.216(3) -0.121(2) -0.1478(19) 0.047(3) Uani 1 1 d . . . . .
H12A H -0.296124 -0.179720 -0.118623 0.056 Uiso 1 1 calc R U . . .
C13 C -0.098(2) -0.1635(18) -0.1786(18) 0.035(5) Uani 1 1 d . . . . .
H13A H -0.097891 -0.250796 -0.171212 0.042 Uiso 1 1 calc R U . . .
C14 C 0.011(2) 0.0381(19) -0.2333(17) 0.040(5) Uani 1 1 d . . . . .
H14A H 0.088989 0.094149 -0.265990 0.048 Uiso 1 1 calc 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 Zn N4 94.5(6) . 1_666 ?
N1 Zn I1 106.5(4) . . ?
N4 Zn I1 110.4(4) 1_666 . ?
N1 Zn I2 109.7(4) . . ?
N4 Zn I2 110.7(4) 1_666 . ?
I1 Zn I2 121.5(2) . . ?
C1 N1 C5 117.3(17) . . ?
C1 N1 Zn 124.7(14) . . ?
C5 N1 Zn 118.0(12) . . ?
C7 N2 C6 122.5(19) . . ?
C7 N2 H2A 118.7 . . ?
C6 N2 H2A 118.7 . . ?
C8 N3 C9 119.2(17) . . ?
C8 N3 H3A 120.4 . . ?
C9 N3 H3A 120.4 . . ?
C14 N4 C13 120.4(15) . . ?
C14 N4 Zn 126.5(13) . 1_444 ?
C13 N4 Zn 112.7(12) . 1_444 ?
N1 C1 C2 121(2) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C3 C2 C1 121(2) . . ?
C3 C2 H2B 119.7 . . ?
C1 C2 H2B 119.7 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3B 119.5 . . ?
C4 C3 H3B 119.5 . . ?
C3 C4 C5 113.8(18) . . ?
C3 C4 C6 125.4(19) . . ?
C5 C4 C6 120.3(17) . . ?
N1 C5 C4 125.6(16) . . ?
N1 C5 H5A 117.2 . . ?
C4 C5 H5A 117.2 . . ?
N2 C6 C4 113.0(16) . . ?
N2 C6 H6A 109.0 . . ?
C4 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 127(2) . . ?
O1 C7 C8 120(2) . . ?
N2 C7 C8 113(2) . . ?
O2 C8 N3 128(2) . . ?
O2 C8 C7 122(2) . . ?
N3 C8 C7 109(2) . . ?
N3 C9 C10 112.2(14) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C14 117.2(18) . . ?
C11 C10 C9 123.0(18) . . ?
C14 C10 C9 119.8(18) . . ?
C12 C11 C10 121.2(19) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.3(18) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
N4 C13 C12 119.1(16) . . ?
N4 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
N4 C14 C10 122.7(18) . . ?
N4 C14 H14A 118.6 . . ?
C10 C14 H14A 118.6 . . ?
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
Zn N1 1.991(15) . ?
Zn N4 2.004(13) 1_666 ?
Zn I1 2.476(5) . ?
Zn I2 2.484(5) . ?
O1 C7 1.20(2) . ?
O2 C8 1.12(2) . ?
N1 C1 1.28(2) . ?
N1 C5 1.314(19) . ?
N2 C7 1.29(2) . ?
N2 C6 1.38(2) . ?
N2 H2A 0.8600 . ?
N3 C8 1.30(2) . ?
N3 C9 1.45(2) . ?
N3 H3A 0.8600 . ?
N4 C14 1.269(19) . ?
N4 C13 1.309(18) . ?
C1 C2 1.34(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.32(2) . ?
C2 H2B 0.9300 . ?
C3 C4 1.34(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.37(2) . ?
C4 C6 1.47(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.49(3) . ?
C9 C10 1.46(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.33(2) . ?
C10 C14 1.35(2) . ?
C11 C12 1.30(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0(3) . . . . ?
Zn N1 C1 C2 179.9(14) . . . . ?
N1 C1 C2 C3 -3(3) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C2 C3 C4 C5 -6(3) . . . . ?
C2 C3 C4 C6 -177.8(18) . . . . ?
C1 N1 C5 C4 0(3) . . . . ?
Zn N1 C5 C4 -179.9(13) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C6 C4 C5 N1 175.2(16) . . . . ?
C7 N2 C6 C4 122(2) . . . . ?
C3 C4 C6 N2 -38(3) . . . . ?
C5 C4 C6 N2 151.1(17) . . . . ?
C6 N2 C7 O1 -4(3) . . . . ?
C6 N2 C7 C8 173.3(16) . . . . ?
C9 N3 C8 O2 0(3) . . . . ?
C9 N3 C8 C7 -174.6(15) . . . . ?
O1 C7 C8 O2 -179(2) . . . . ?
N2 C7 C8 O2 3(3) . . . . ?
O1 C7 C8 N3 -5(3) . . . . ?
N2 C7 C8 N3 177.8(17) . . . . ?
C8 N3 C9 C10 84(2) . . . . ?
N3 C9 C10 C11 79(2) . . . . ?
N3 C9 C10 C14 -100.4(19) . . . . ?
C14 C10 C11 C12 -1(3) . . . . ?
C9 C10 C11 C12 -179.7(17) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C14 N4 C13 C12 -3(3) . . . . ?
Zn N4 C13 C12 -175.9(14) 1_444 . . . ?
C11 C12 C13 N4 0(3) . . . . ?
C13 N4 C14 C10 3(3) . . . . ?
Zn N4 C14 C10 175.4(13) 1_444 . . . ?
C11 C10 C14 N4 -1(3) . . . . ?
C9 C10 C14 N4 177.6(16) . . . . ?
