A series of porous interpenetrating metal‒organic frameworks based on fluorescent ligands for nitroaromatic explosive detection
Zeng, Xiao-Shan; Xu, Hui-Ling; Xu, Yu-Ci; Li, Xiao-Qing; Nie, Zhao-Yang; Gao, Shu-Zhen; Xiao, Dong-Rong; Inorganic Chemistry Frontiers 5 (2018) 1622–; doi:10.1039/C8QI00123E

data_4349832
_publ_section_title
;
 A series of porous interpenetrating metal--organic frameworks based on
 fluorescent ligands for nitroaromatic explosive detection
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1622
_journal_paper_doi               10.1039/C8QI00123E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C39 H26 Cd N6 O4 S'
_chemical_formula_sum            'C39 H26 Cd N6 O4 S'
_chemical_formula_weight         787.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-05-03 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.431(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5969(3)
_cell_length_b                   14.7104(4)
_cell_length_c                   28.7304(7)
_cell_measurement_reflns_used    9353
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.6010
_cell_measurement_theta_min      4.2790
_cell_volume                     4474.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.998
_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    -46.00  27.00   1.00    1.08    --  -37.03  57.00 -60.00   73
  2  \w    -33.00   2.00   1.00    1.08    --   37.03 -19.00 -60.00   35
  3  \w     28.00  64.00   1.00    1.08    --   37.03 -19.00 -60.00   36
  4  \w     74.00 102.00   1.00    1.08    --   37.03  57.00-120.00   28
  5  \w    120.00 178.00   1.00    4.32    --  110.47 112.00-180.00   58
  6  \w     92.00 159.00   1.00    4.32    --  110.47  61.00  30.00   67
  7  \w     64.00 125.00   1.00    4.32    --  110.47 -45.00-180.00   61
  8  \w     55.00 107.00   1.00    4.32    --  110.47 -95.00 -30.00   52
  9  \w     71.00 100.00   1.00    4.32    --  110.47 -95.00  90.00   29
 10  \w     28.00  59.00   1.00    1.08    --   37.03-126.00   0.00   31
 11  \w     34.00  84.00   1.00    1.08    --   37.03-126.00  30.00   50
 12  \w     55.00  80.00   1.00    1.08    --   37.03-126.00  60.00   25
 13  \w     25.00  59.00   1.00    1.08    --   37.03-126.00 150.00   34
 14  \w     42.00 114.00   1.00    4.32    --  110.47 -45.00 -90.00   72
 15  \w     46.00 108.00   1.00    4.32    --  110.47 -95.00-120.00   62
 16  \w     43.00 178.00   1.00    4.32    --  110.47   0.00-180.00  135
 17  \w     34.00  86.00   1.00    1.08    --   37.03-126.00-120.00   52
 18  \w     11.00  86.00   1.00    1.08    --   37.03  19.00-180.00   75
 19  \w    -72.00 -21.00   1.00    1.08    --  -37.03 -57.00   0.00   51
 20  \w    -90.00 -55.00   1.00    1.08    --  -37.03 -19.00 150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19111
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.176
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_platon_squeeze_details
;
;
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0593P)^2^+5.6029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6982
_reflns_number_total             7990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00123e2.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        4474.59(19)
_cod_database_code               4349832
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.263
_shelx_estimated_absorpt_t_min   0.183
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C30(H30), C23(H23), C39(H39), C29(H29), C27(H27), C9(H9), C36(H36),
 C26(H26), C28(H28), C24(H24), C4(H4), C21(H21), C17(H17), C3(H3), C8(H8),
 C14(H14), C7(H7), C15(H15), C12(H12), C33(H33), C35(H35), C37(H37), C11(H11),
 C38(H38), C32(H32)
;
_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
;