Bent-bis(triazolyl)-based coordination polymers tuned by dicarboxylate ligands: syntheses, structures and properties
Tseng, Tien-Wen; Luo, Tzuoo-Tsair; Tseng, Kuo-Yang; Hong, Yu-Xian; Huang, Guang-Cheng; CrystEngComm 23 (2021) 5293–5305; doi:10.1039/D1CE00780G

data_7243094
_publ_section_title
;
 Bent-bis(triazolyl)-based coordination polymers tuned by dicarboxylate
 ligands: syntheses, structures and properties
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5293
_journal_page_last               5305
_journal_paper_doi               10.1039/D1CE00780G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C30 H24 Cd N6 O9 S'
_chemical_formula_weight         757.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-12 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_cell_volume                     2989.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.070
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_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0450
_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^)+13.9731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5797
_reflns_number_total             6628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00780g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7243093--7243099.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243094
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              63971