Aggregation-Induced Emission Luminogens with the Capability of Wide Color Tuning, Mitochondrial and Bacterial Imaging, and Photodynamic Anticancer and Antibacterial Therapy.
Zhao, Na; Li, Pengfei; Zhuang, Jiabao; Liu, Yanyan; Xiao, Yuxin; Qin, Ruilin; Li, Nan; ACS applied materials & interfaces 11 (2019) 11227–11237; doi:10.1021/acsami.9b01655

data_4514601
_publ_section_title
;
 Aggregation-Induced Emission Luminogens with the Capability of Wide Color
 Tuning, Mitochondrial and Bacterial Imaging, and Photodynamic Anticancer
 and Antibacterial Therapy.
;
_journal_issue                   12
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11227
_journal_page_last               11237
_journal_paper_doi               10.1021/acsami.9b01655
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         '2(F6 P), C38 H32 N4'
_chemical_formula_sum            'C38 H32 F12 N4 P2'
_chemical_formula_weight         834.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                87.622(2)
_cell_angle_beta                 80.008(2)
_cell_angle_gamma                68.976(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8264(3)
_cell_length_b                   7.7774(4)
_cell_length_c                   19.1850(9)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    153
_cell_measurement_theta_max      74.591
_cell_measurement_theta_min      4.682
_cell_volume                     936.10(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38851
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.630
_diffrn_reflns_theta_min         4.682
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1139 before and 0.0657 after correction. The Ratio of minimum to maximum transmission is 0.7529. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+1.4943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3519
_reflns_number_total             3726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b01655_si_003.cif
_cod_data_source_block           s
_cod_database_code               4514601
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00C(H00C), C00D(H00D), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M)
2.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00E), C00Q(H00F,H00H,H00N)
;
_shelx_res_checksum              84027
_shelx_hkl_checksum              75977
_olex2_submission_special_instructions 'No special instructions were received'