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_7229643
_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_moiety         'C43 H46 N2'
_chemical_formula_sum            'C43 H46 N2'
_chemical_formula_weight         590.82
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-10-01 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.386(6)
_cell_length_b                   4.9901(7)
_cell_length_c                   15.449(2)
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.529
_cell_measurement_theta_min      2.948
_cell_volume                     3312.4(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCDC Area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.948
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8650.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.8735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1914
_reflns_number_total             4132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01743j2.cif
_cod_data_source_block           L
_cod_depositor_comments
'Adding full bibliography for 7229643--7229647.cif.'
_cod_original_cell_volume        3312.3(8)
_cod_database_code               7229643
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00G(0.5) H00H(0.5)
3.a Riding coordinates:
 N001(H001)
3.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00B(H00C,H00D), C00F(H00G,H00H), C00I(H00K,H00L)
3.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C00D(H00E), C00E(H00F), C00G(H00I), C00H(H00J),
 C00J(H00M), C00K(H00N), C00L(H00O)
3.d Idealised Me refined as rotating group:
 C00M(H00P,H00Q,H00R), C00N(H00S,H00T,H00U)
;
_shelx_res_checksum              53896
_olex2_submission_special_instructions 'No special instructions were received'