Synthesis, structure, fluorescence and electrochemical properties of a new Zn(ii)‒organic framework constructed by a tricarboxylic acid ligand
Wang, Yan; He, Yuan-Chun; Zhao, Fang-Hua; Zhu, Kunlei; Li, Jie; Kan, Wei-Qiu; Jing, Zhihong; You, Jinmao; New Journal of Chemistry 43 (2019) 13635–; doi:10.1039/C9NJ02679G

data_7058731
_publ_section_title
;
 Synthesis, structure, fluorescence and electrochemical properties of a
 new Zn(ii)--organic framework constructed by a tricarboxylic acid ligand
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13635
_journal_paper_doi               10.1039/C9NJ02679G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C32 H25 O17.5 Zn3, 1.5(H2 O)'
_chemical_formula_sum            'C32 H28 O19 Zn3'
_chemical_formula_weight         912.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-26 deposited with the CCDC.    2019-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                71.686(6)
_cell_angle_beta                 87.796(6)
_cell_angle_gamma                72.756(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8578(11)
_cell_length_b                   11.1514(8)
_cell_length_c                   14.9194(11)
_cell_measurement_reflns_used    3074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0775
_cell_measurement_theta_min      2.9408
_cell_volume                     1634.9(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9919
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3757
_reflns_number_total             5738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02679g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7058731.cif.'
_cod_original_cell_volume        1634.9(2)
_cod_database_code               7058731
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.659
_shelx_res_checksum              58494