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_7229646
_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            'C43 H48 Cd Cl4 N2'
_chemical_formula_weight         847.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 113.205(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.920(3)
_cell_length_b                   16.352(3)
_cell_length_c                   16.032(3)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.210
_cell_measurement_theta_min      4.982
_cell_volume                     4076.8(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.807
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.830
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4667
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+6.3744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             4667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01743j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7229643--7229647.cif.'
_cod_database_code               7229646
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              23308