Time dependent aggregation induced emission enhancement and the study of molecular packing in closely related azo-phenol BODIPY species.
Paitandi, Rajendra Prasad; Singh, Roop Shikha; Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Pandey, Daya Shankar; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3785–3795; doi:10.1039/c7dt04047d

data_7045463
_publ_section_title
;
 Time dependent aggregation induced emission enhancement and the study of
 molecular packing in closely related azo-phenol BODIPY species.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3785
_journal_page_last               3795
_journal_paper_doi               10.1039/c7dt04047d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C22 H17 B F2 N4 O2'
_chemical_formula_sum            'C22 H17 B F2 N4 O2'
_chemical_formula_weight         418.23
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-12-17 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.755(2)
_cell_angle_beta                 93.007(2)
_cell_angle_gamma                101.674(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2565(5)
_cell_length_b                   7.8314(5)
_cell_length_c                   17.8401(11)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.55
_cell_volume                     967.38(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40025
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.4356
_exptl_crystal_description       Needle
_exptl_crystal_F_000             432.2377
_exptl_crystal_recrystallization_method DCM/Hexane
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.2807
_refine_diff_density_min         -0.2312
_refine_diff_density_rms         0.0581
_refine_ls_d_res_high            0.7673
_refine_ls_d_res_low             6.4074
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0797
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -10
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3201
_reflns_number_total             4493
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7dt04047d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045463--7045465.cif.'
_cod_database_code               7045463
_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, All O(H) groups
2.a Me refined with riding coordinates:
 C22(H22a,H22b,H22c)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C3(H3), C20(H20), C13(H13), C21(H21), C7(H7), C14(H14),
 C18(H18), C9(H9), C1(H1a), C2(H2), C8(H8)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'