Luminescent metal‒organic frameworks with a 2-(4-pyridyl)-terephthalic acid ligand for detection of acetone
An, Fengqin; Zhang, Chengcheng; Duan, Lijuan; Liu, Xiangyu; Wang, Zheng; Jin, Xiaoyong; Song, Weiming; New Journal of Chemistry 43 (2019) 4800–; doi:10.1039/C9NJ00021F

data_7058183
_publ_section_title
;
 Luminescent metal--organic frameworks with a 2-(4-pyridyl)-terephthalic
 acid ligand for detection of acetone
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4800
_journal_paper_doi               10.1039/C9NJ00021F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C13 H9 N O5 Zn'
_chemical_formula_weight         324.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-13 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.770(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9306(17)
_cell_length_b                   8.0884(2)
_cell_length_c                   17.009(2)
_cell_measurement_reflns_used    2520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3870
_cell_measurement_theta_min      5.3540
_cell_volume                     2478.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3298
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.094
_diffrn_reflns_theta_max         66.094
_diffrn_reflns_theta_min         4.910
_exptl_absorpt_coefficient_mu    2.956
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0631P)^2^+12.9482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2010
_reflns_number_total             2140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00021f7.cif
_cod_data_source_block           qq
_cod_depositor_comments
'Adding full bibliography for 7058181--7058183.cif.'
_cod_database_code               7058183
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.604
_shelx_res_checksum              19765