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_7058181
_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_moiety         'C13 H9 N O5 Zn'
_chemical_formula_sum            'C13 H9 N O5 Zn'
_chemical_formula_weight         324.58
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-12 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.4564(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.49204(13)
_cell_length_b                   18.1324(3)
_cell_length_c                   10.4567(2)
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2900
_cell_measurement_theta_min      4.8700
_cell_volume                     1214.20(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     84.00 175.00   1.00    1.00    --  106.40  30.00 -60.00   91
  2  \w    101.00 178.00   1.00    1.00    --  106.40 125.00-150.00   77
  3  \w     86.00 177.00   1.00    1.00    --  106.40  77.00   0.00   91
  4  \w     38.00 129.00   1.00    1.00    --  106.40 -61.00-120.00   91
  5  \w   -114.00 -23.00   1.00    1.00    --  -41.14 -38.00-120.00   91
  6  \w   -125.00 -35.00   1.00    1.00    --  -41.14 178.00 -30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0922399000
_diffrn_orient_matrix_UB_12      0.0547934000
_diffrn_orient_matrix_UB_13      0.1067695000
_diffrn_orient_matrix_UB_21      -0.0398845000
_diffrn_orient_matrix_UB_22      -0.0557486000
_diffrn_orient_matrix_UB_23      0.1043752000
_diffrn_orient_matrix_UB_31      0.2186844000
_diffrn_orient_matrix_UB_32      -0.0332531000
_diffrn_orient_matrix_UB_33      0.0009559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3594
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        65.905
_diffrn_reflns_theta_max         65.905
_diffrn_reflns_theta_min         4.878
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.8791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1982
_reflns_number_total             2104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00021f7.cif
_cod_data_source_block           xu7
_cod_depositor_comments
'Adding full bibliography for 7058181--7058183.cif.'
_cod_database_code               7058181
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.644
_shelx_estimated_absorpt_t_min   0.613
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C4(H4), C13(H13), C12(H12), C3(H3), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.879
_oxdiff_exptl_absorpt_empirical_full_min 0.505