Fluorescent detection of RDX within DHPA-containing metal-organic polyhedra
Liang Zhao; Yulu Chu; Cheng He; Chunying Duan; Chem.Commun. 50 (2014) 3467–; doi:10.1039/C3CC49355E

data_7112110
_publ_section_title
;
 Fluorescent detection of RDX within DHPA-containing metal-organic
 polyhedra
;
_journal_name_full               Chem.Commun.
_journal_page_first              3467
_journal_paper_doi               10.1039/C3CC49355E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C170 H143 Ce4 N29 O30'
_chemical_formula_weight         3632.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.598(3)
_cell_length_b                   18.598(3)
_cell_length_c                   31.814(6)
_cell_measurement_reflns_used    3575
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.19
_cell_volume                     11004(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.872
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9689
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                5166
_reflns_number_total             9689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49355e3.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P4(2)/n  '
_cod_database_code               7112110