Sensing and Discrimination of Explosives at Variable Concentrations with a Large-Pore MOF as Part of a Luminescent Array.
Jurcic, Monika; Peveler, William J.; Savory, Christopher N.; Bučar, Dejan-Krešimir; Kenyon, Anthony J.; Scanlon, David O.; Parkin, Ivan P.; ACS applied materials & interfaces 11 (2019) 11618–11626; doi:10.1021/acsami.8b22385

data_4514599
_publ_section_title
;
 Sensing and Discrimination of Explosives at Variable Concentrations with
 a Large-Pore MOF as Part of a Luminescent Array.
;
_journal_issue                   12
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11618
_journal_page_last               11626
_journal_paper_doi               10.1021/acsami.8b22385
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C42 H22 O24 Zn4'
_chemical_formula_sum            'C42 H22 O24 Zn4'
_chemical_formula_weight         1172.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_Int_Tables_number      69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.0266(5)
_cell_length_b                   28.3182(7)
_cell_length_c                   30.3737(6)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      72.6560
_cell_measurement_theta_min      3.5250
_cell_volume                     21526.1(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_details
;
  1 omega  -93.00   -4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  125.0000 -120.0000 89

  2 omega  -49.00   -8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216   38.0000    0.0000 41

  3 omega    3.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6216  -99.0000  -90.0000 27

  4 omega   31.00   79.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -30.0000  120.0000 48

  5 omega   56.00   89.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -30.0000 -150.0000 33

  6 omega   40.00  108.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -94.0000  -30.0000 68

  7 omega   82.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614   45.0000  150.0000 94

  8 omega -117.00  -18.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -38.0000 -120.0000 99

  9 omega -116.00  -14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -57.0000    0.0000 102

 10 omega   33.00   98.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -45.0000   30.0000 65

 11 omega   77.00  102.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614   61.0000   30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0479436000
_diffrn_orient_matrix_UB_12      0.0185526000
_diffrn_orient_matrix_UB_13      -0.0267164000
_diffrn_orient_matrix_UB_21      0.0162117000
_diffrn_orient_matrix_UB_22      -0.0510890000
_diffrn_orient_matrix_UB_23      -0.0111008000
_diffrn_orient_matrix_UB_31      -0.0351241000
_diffrn_orient_matrix_UB_32      0.0016672000
_diffrn_orient_matrix_UB_33      -0.0416388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22105
_diffrn_reflns_theta_full        66.5928
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.7233
_exptl_crystal_description       prism
_exptl_crystal_F_000             4688.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.3127
_refine_diff_density_min         -0.3382
_refine_diff_density_rms         0.0601
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             14.1591
_refine_ls_goodness_of_fit_ref   1.0189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     169
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0189
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1045P)^2^+28.8287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                4037
_reflns_number_total             5061
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am8b22385_si_002.cif
_cod_data_source_block           MJ3
_cod_original_cell_volume        21526.0(8)
_cod_database_code               4514599
_chemical_oxdiff_formula         'Zn O C H'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O7(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C9(H9)
;
_olex2_date_sample_data_collection 2015-03-19
_olex2_submission_special_instructions 'No special instructions were received'