Host-guest interaction dictated selective adsorption and fluorescence quenching of a luminescent lightweight metal-organic framework toward liquid explosives.
Liu, Dan; Liu, Xiaojuan; Liu, Yongxin; Yu, Yang; Chen, Fanglin; Wang, Cheng; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15237–15244; doi:10.1039/c4dt01883d

data_7031999
_publ_section_title
;
 Host-guest interaction dictated selective adsorption and fluorescence
 quenching of a luminescent lightweight metal-organic framework toward
 liquid explosives.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15237
_journal_page_last               15244
_journal_paper_doi               10.1039/c4dt01883d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H22 Mg2 N4 O14'
_chemical_formula_sum            'C28 H22 Mg2 N4 O14'
_chemical_formula_weight         687.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.096(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.557(2)
_cell_length_b                   18.311(3)
_cell_length_c                   11.9349(17)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.84
_cell_volume                     3031.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7475
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.9111
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2654
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1308P)^2^+1.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                1779
_reflns_number_total             2654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01883d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7031997--7032004.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3031.4(7)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7031999