Zn(ii), Cd(ii) and Hg(ii) halide coordination polymers supported by bis-pyridyl-bis-amide: structural diversity and structural transformation
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; CrystEngComm 27 (2025) 4404–4414; doi:10.1039/D5CE00465A

data_7250432
_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 Cd I2 N4 O2'
_chemical_formula_weight         636.49
_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                93.850(2)
_cell_angle_beta                 112.8580(19)
_cell_angle_gamma                111.5981(19)
_cell_formula_units_Z            2
_cell_length_a                   8.9922(8)
_cell_length_b                   11.0373(11)
_cell_length_c                   11.2843(11)
_cell_measurement_reflns_used    3605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.50
_cell_volume                     930.25(16)
_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 0.991
_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  0.0761
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15503
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.591
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    4.505
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0488
_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/[\s^2^(Fo^2^)+(0.0179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2675
_reflns_number_total             4710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00465a2.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/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_original_cell_volume        930.25(15)
_cod_database_code               7250432
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.661
_shelx_res_checksum              40293