Construction of new zinc(II) coordination polymers by 1-(triazol-1-yl)-2,4,6-benzenetricarboxylate ligand for sensitizing lanthanide(III) ions and sensing small molecules
Jia, Jia; Wang, Pengcheng; Chai, Juan; Ma, Bing; Sun, Jing; Chen, Xiaobo; Fan, Yong; Wang, Li; Xu, Jianing; Journal of Solid State Chemistry 253 (2017) 430–437; doi:10.1016/j.jssc.2017.06.015

data_1560421
_publ_section_title
;
 Construction of new zinc(II) coordination polymers by
 1-(triazol-1-yl)-2,4,6-benzenetricarboxylate ligand for sensitizing
 lanthanide(III) ions and sensing small molecules
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              430
_journal_page_last               437
_journal_paper_doi               10.1016/j.jssc.2017.06.015
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'C23 H13 N5 O11 Zn2'
_chemical_formula_weight         666.12
_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
_cell_angle_alpha                95.54(3)
_cell_angle_beta                 102.59(3)
_cell_angle_gamma                96.25(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2753(19)
_cell_length_b                   9.853(2)
_cell_length_c                   14.085(3)
_cell_measurement_reflns_used    12165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.99
_cell_volume                     1239.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12165
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+1.5245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4599
_reflns_number_total             5548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-253-430.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1239.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1560421