Quinoacridine derivatives with one-dimensional aggregation-induced red emission property.
Javed, Iqbal; Zhou, Tianlei; Muhammad, Faheem; Guo, Jianhua; Zhang, Hongyu; Wang, Yue; Langmuir : the ACS journal of surfaces and colloids 28 (2012) 1439–1446; doi:10.1021/la202755z

data_4503028
_publ_section_title
;
 Quinoacridine derivatives with one-dimensional aggregation-induced red
 emission property.
;
_journal_issue                   2
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              1439
_journal_page_last               1446
_journal_paper_doi               10.1021/la202755z
_journal_volume                  28
_journal_year                    2012
_chemical_formula_sum            'C53 H43 Cl3 F12 N4'
_chemical_formula_weight         1070.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.547(7)
_cell_length_b                   12.551(3)
_cell_length_c                   27.190(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10324(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.8835
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         9012
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          1.118
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                5350
_reflns_number_total             9012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la202755z_si_002.cif
_cod_data_source_block           jf-1
_cod_original_cell_volume        10324(4)
_cod_database_code               4503028