Fluorescence-based detection of nitroaromatics using a luminescent second sphere adduct self-assembled by charge-assisted hydrogen bonds
Duan, Wen-Long; Wang, Hao-Cheng; Martí-Rujas, Javier; Guo, Fang; CrystEngComm 20 (2018) 323–; doi:10.1039/C7CE01743J

data_7229647
_publ_section_title
;
 Fluorescence-based detection of nitroaromatics using a luminescent second
 sphere adduct self-assembled by charge-assisted hydrogen bonds
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              323
_journal_paper_doi               10.1039/C7CE01743J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C45 H48 Cl2 N2 O2'
_chemical_formula_weight         719.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                92.539(3)
_cell_angle_beta                 95.904(3)
_cell_angle_gamma                96.359(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3233(12)
_cell_length_b                   11.3295(11)
_cell_length_c                   16.0792(16)
_cell_measurement_reflns_used    7676
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      52.982
_cell_measurement_theta_min      6.090
_cell_volume                     2036.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14322
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.543
_diffrn_reflns_theta_min         3.045
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.197
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.993
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4093
_refine_ls_wR_factor_ref         0.4515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5629
_reflns_number_total             8229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01743j2.cif
_cod_data_source_block           salt
_cod_depositor_comments
'Adding full bibliography for 7229643--7229647.cif.'
_cod_database_code               7229647
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              71710