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_7239663
_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            'C33 H20 N6 O8 Zn'
_chemical_formula_weight         693.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc23j9cb
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-07 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                71.8180(10)
_cell_angle_beta                 75.2240(10)
_cell_angle_gamma                74.5430(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6385(2)
_cell_length_b                   12.8687(3)
_cell_length_c                   13.4092(3)
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.00
_cell_volume                     1495.94(6)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33100
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.7857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6460
_reflns_number_total             7393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra08659e2.cif
_cod_data_source_block           w538
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239663