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_7058182
_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 Cd N O5'
_chemical_formula_weight         371.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.9690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3739(5)
_cell_length_b                   6.8579(4)
_cell_length_c                   21.1309(13)
_cell_measurement_reflns_used    3050
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5565
_cell_measurement_theta_min      2.7030
_cell_volume                     1208.93(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  bruker-CCd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.703
_exptl_absorpt_coefficient_mu    1.825
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+0.5263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1905
_reflns_number_total             2115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00021f7.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7058181--7058183.cif.'
_cod_database_code               7058182
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              73191