Synthesis, photophysical and concentration-dependent tunable lasing behavior of 2,6-diacetylenyl-functionalized BODIPY dyes
Maity, Apurba; Sarkar, Anirban; Sil, Amit; B. N., Shivakiran Bhaktha; Patra, Sanjib K.; New J. Chem. 41 (2017) 2296–; doi:10.1039/C6NJ03033E

data_7055984
_publ_section_title
;
 Synthesis, photophysical and concentration-dependent tunable lasing
 behavior of 2,6-diacetylenyl-functionalized BODIPY dyes
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              2296
_journal_paper_doi               10.1039/C6NJ03033E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C30 H25 B1 F2 N2'
_chemical_formula_sum            'C30 H25 B F2 N2'
_chemical_formula_weight         462.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                78.169(5)
_cell_angle_beta                 81.599(5)
_cell_angle_gamma                88.276(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1985(10)
_cell_length_b                   11.4552(16)
_cell_length_c                   14.805(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1182.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker-AXS platform'
_diffrn_measurement_method       '\w scans'
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15330
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'layering method'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0400+0.0000*P+(0.0662P)^2^+0.0000sin\q/\l] 
 where P = 0.10000Fo^2^ + 0.90000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                2455
_reflns_number_total             4733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03033e2.cif
_cod_data_source_block           PBDP2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055984.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H25 B1 F2 N2'
_cod_database_code               7055984