Aromatic azaheterocycle-cored luminogens with tunable physical properties via nitrogen atoms for sensing strong acids
Ruizhi Tang; Xinyang Wang; Wanzheng Zhang; Xiaodong Zhuang; Shuai Bi; Wenbei Zhang; Fan Zhang; Journal of Materials Chemistry C 4 (2016) 7640–7648; doi:10.1039/C6TC02591A

data_7235011
_publ_section_title
;
 Aromatic azaheterocycle-cored luminogens with tunable physical properties
 via nitrogen atoms for sensing strong acids
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7640
_journal_page_last               7648
_journal_paper_doi               10.1039/C6TC02591A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C56 H40 N2, C Cl, C H2 Cl2'
_chemical_formula_sum            'C58 H42 Cl3 N2'
_chemical_formula_weight         873.29
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 105.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.441(2)
_cell_length_b                   5.6576(3)
_cell_length_c                   35.9697(17)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.93
_cell_measurement_theta_min      2.55
_cell_volume                     9288.8(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            49352
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.291
_diffrn_reflns_theta_min         2.553
_exptl_absorpt_coefficient_mu    2.094
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1473
_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^)+(0.2000P)^2^+25.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3980
_refine_ls_wR_factor_ref         0.4133
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6081
_reflns_number_total             7679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-7640.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235011
_shelxl_version_number           2014-3
_shelx_res_checksum              44504
_shelx_hkl_checksum              29644