Design and synthesis of perfluoroalkyl decorated BODIPY dye for random laser action in a microfluidic device
Maity, Apurba; Sarkar, Anirban; Bhaktha B. N, Shivakiran; Patra, Sanjib K.; New Journal of Chemistry 44 (2020) 14650–14661; doi:10.1039/D0NJ03108A

data_7059844
_publ_section_title
;
 Design and synthesis of perfluoroalkyl decorated BODIPY dye for random
 laser action in a microfluidic device
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14650
_journal_page_last               14661
_journal_paper_doi               10.1039/D0NJ03108A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H31 B F16 N2 O2'
_chemical_formula_sum            'C40 H31 B F16 N2 O2'
_chemical_formula_weight         886.503
_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
_audit_creation_date             2020-06-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                119.059(2)
_cell_angle_beta                 101.268(2)
_cell_angle_gamma                94.837(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1085(10)
_cell_length_b                   13.8332(11)
_cell_length_c                   13.9870(11)
_cell_measurement_reflns_used    7122
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.36
_cell_volume                     1964.0(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9889
_diffrn_measured_fraction_theta_max 0.9513
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.9889
_diffrn_reflns_Laue_measured_fraction_max 0.9513
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25508
_diffrn_reflns_point_group_measured_fraction_full 0.9889
_diffrn_reflns_point_group_measured_fraction_max 0.9513
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             900.809
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.4482
_refine_diff_density_min         -0.3996
_refine_diff_density_rms         0.0956
_refine_ls_d_res_high            0.7733
_refine_ls_d_res_low             11.9632
_refine_ls_goodness_of_fit_ref   1.0472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0472
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+3.2887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6212
_reflns_number_total             8463
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj03108a2.cif
_cod_data_source_block           FBDP2
_cod_depositor_comments
;Adding full bibliography for 7059843--7059844.cif.

 Adding full bibliography for 7059843--7059844.cif.
;
_cod_database_code               7059844
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C16(H16a,H16b,H16c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c)
;
_olex2_submission_special_instructions 'No special instructions were received'