Zn/Cd/Cu- frameworks constructed by 3,3′-diphenyldicarboxylate and 1,4-bis(1,2,4-triazol-1-yl)butane: Syntheses, structure, luminescence and luminescence sensing for metal ion in aqueous medium
Zhang, Mei-Na; Fan, Ting-Ting; Wang, Qiu-Shuang; Han, Hong-Liang; Li, Xia; Journal of Solid State Chemistry 258 (2018) 744–752; doi:10.1016/j.jssc.2017.12.005

data_1561290
_publ_section_title
;
 Zn/Cd/Cu- frameworks constructed by 3,3&#x2032;-diphenyldicarboxylate and
 1,4-bis(1,2,4-triazol-1-yl)butane: Syntheses, structure, luminescence and
 luminescence sensing for metal ion in aqueous medium
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              744
_journal_page_last               752
_journal_paper_doi               10.1016/j.jssc.2017.12.005
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C18 H14 N3 O4 Zn'
_chemical_formula_weight         401.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.268(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.788(2)
_cell_length_b                   9.803(2)
_cell_length_c                   15.462(3)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      3.17
_cell_volume                     1634.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11057
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                2147
_reflns_number_total             3769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-744.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561290