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_7235012
_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_absolute_configuration ad
_chemical_formula_moiety         'C56 H40 N2, C H2 Cl2 O'
_chemical_formula_sum            'C57 H42 Cl2 N2 O'
_chemical_formula_weight         841.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 112.628(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.0139(16)
_cell_length_b                   5.6150(2)
_cell_length_c                   19.2525(7)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.347
_cell_measurement_theta_min      5.360
_cell_volume                     4491.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42736
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.347
_diffrn_reflns_theta_min         4.256
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            cololess
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             3510
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 3106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.500(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1080
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2904
_refine_ls_wR_factor_ref         0.3189
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6800
_reflns_number_total             8185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-7640.cif
_cod_data_source_block           W
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7235012
_shelxl_version_number           2014-3
_shelx_res_checksum              23529
_shelx_hkl_checksum              90674