AIE-active molecule-based self-assembled nano-fibrous films for sensitive detection of volatile organic amines
Hu, Jinyang; Liu, Rui; Zhai, Shengliang; Wu, Yanan; Zhang, Haozhe; Cheng, Hanting; Zhu, Hongjun; Journal of Materials Chemistry C 5 (2017) 11781–; doi:10.1039/C7TC03857G

data_7236928
_publ_section_title
;
 AIE-active molecule-based self-assembled nano-fibrous films for sensitive
 detection of volatile organic amines
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11781
_journal_paper_doi               10.1039/C7TC03857G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C44 H43 N O4'
_chemical_formula_weight         649.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                67.566(10)
_cell_angle_beta                 84.865(11)
_cell_angle_gamma                77.303(12)
_cell_formula_units_Z            2
_cell_length_a                   11.742(5)
_cell_length_b                   12.270(5)
_cell_length_c                   13.311(5)
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.42
_cell_volume                     1729.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11312
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.3528
_refine_ls_R_factor_gt           0.2481
_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^)+(0.0000P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4416
_refine_ls_wR_factor_ref         0.4987
_reflns_number_gt                3038
_reflns_number_total             6022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc03857g2.cif
_cod_data_source_block           20160613ngdnai_0m_a
_cod_depositor_comments
;

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C88 H86 N2 O8'
_cod_original_formula_weight         1299.59
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1729.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236928