Three new coordination polymers based on bis(4-(4H-1,2,4-triazol-4-yl)phenyl)methane: syntheses, structures, multiresponsive luminescent sensitive detection for antibiotics and pesticides, and antitumor activities
Wang, Chang-Sheng; Huang, Qi; Wang, Xia; Zhang, Yu-Tong; Ma, Dong-Sheng; Yu, Ying-Hui; Gao, Jin-Sheng; RSC Advances 9 (2019) 42272–; doi:10.1039/C9RA08659E

data_7239665
_publ_section_title
;
 Three new coordination polymers based on
 bis(4-(4H-1,2,4-triazol-4-yl)phenyl)methane: syntheses, structures,
 multiresponsive luminescent sensitive detection for antibiotics and
 pesticides, and antitumor activities
;
_journal_issue                   72
_journal_name_full               'RSC Advances'
_journal_page_first              42272
_journal_paper_doi               10.1039/C9RA08659E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C21 H16 Cd N6 O2'
_chemical_formula_weight         496.80
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23j9fd
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-07 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6171(5)
_cell_length_b                   8.1566(2)
_cell_length_c                   20.3047(6)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.74
_cell_volume                     2578.80(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24943
_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         27.486
_diffrn_reflns_theta_min         2.742
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0425P)^2^+2.1366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5239
_reflns_number_total             5921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra08659e2.cif
_cod_data_source_block           477
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239665
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              48454