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_7045465
_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 O'
_chemical_formula_sum            'C22 H17 B F2 N4 O'
_chemical_formula_weight         402.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-12-04
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.10.03 svn.r3461 for OlexSys, GUI svn.r5356)
;
_audit_update_record
;
2017-12-15 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9013(6)
_cell_length_b                   18.4057(17)
_cell_length_c                   15.0143(14)
_cell_measurement_reflns_used    5862
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.45
_cell_volume                     1906.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.153
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       Needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0397P)^2^+0.4543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2528
_reflns_number_total             4366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04047d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045463--7045465.cif.
;
_cod_database_code               7045465
_shelx_shelxl_version_number     2017/1
_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. Restrained distances
 O1-C11 \\sim O1A-C11A
 with sigma of 0.02
 N3-N4 \\sim N3A-N4A
 with sigma of 0.02
 N3-C14 \\sim N3A-C14A
 with sigma of 0.02
 C22-C19 \\sim C22A-C19A
 with sigma of 0.02
 C19-C18 \\sim C19A-C18A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C16-N4 \\sim C16A-N4A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 C15-C10 \\sim C15A-C10A
 with sigma of 0.02
 C10-C5 \\sim C10A-C5
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 O1-C10 \\sim O1A-C10A
 with sigma of 0.04
 O1-C12 \\sim O1A-C12A
 with sigma of 0.04
 N3-C16 \\sim N3A-C16A
 with sigma of 0.04
 N3-C15 \\sim N3A-C15A
 with sigma of 0.04
 N3-C13 \\sim N3A-C13A
 with sigma of 0.04
 C22-C18 \\sim C22A-C18A
 with sigma of 0.04
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C19-C17 \\sim C19A-C17A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C17-N4 \\sim C17A-N4A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 N4-C14 \\sim N4A-C14A
 with sigma of 0.04
 N4-C21 \\sim N4A-C21A
 with sigma of 0.04
 C14-C10 \\sim C14A-C10A
 with sigma of 0.04
 C14-C12 \\sim C14A-C12A
 with sigma of 0.04
 C15-C5 \\sim C15A-C5
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C15-C11 \\sim C15A-C11A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C5-C11 \\sim C5-C11A
 with sigma of 0.04
 C13-C11 \\sim C13A-C11A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C19 \\sim C19A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C22A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O1A, H1AA, N3A, C22A, H22D, H22E, H22F, C19A, C18A, H18A, C17A, H17A, C16A,
 N4A, C14A, C15A, H15A, C10A, C20A, H20A, C21A, H21A, C13A, H13A, C12A, H12A,
 C11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1A)=Sof(H1AA)=Sof(N3A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C19A)=
 Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(N4A)=Sof(C14A)=Sof(C15A)=
 Sof(H15A)=Sof(C10A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C13A)=
 Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=1-FVAR(1)
 Sof(O1)=Sof(H1)=Sof(N3)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C19)=
 Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(N4)=Sof(C14)=Sof(C15)=
 Sof(H15)=Sof(C10)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C13)=Sof(H13)=
 Sof(C12)=Sof(H12)=Sof(C11)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C15(H15), C7(H7), C8(H8), C9(H9), C20(H20), C21(H21),
 C13(H13), C12(H12), C1(H1A), C2(H2), C3(H3), C18A(H18A), C17A(H17A),
 C15A(H15A), C20A(H20A), C21A(H21A), C13A(H13A), C12A(H12A)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1AA)
;
_shelx_res_checksum              28274
_olex2_submission_special_instructions 'No special instructions were received'