Zwitterionic BODIPYs with large stokes shift: small molecular biomarkers for live cells.
Sekhar, Adiki Raja; Sariki, Santhosh Kumar; Reddy, R. V. Ramana; Bisai, Alakesh; Sahu, Pushpendra Kumar; Tomar, Raghuvir S.; Sankar, Jeyaraman; Chemical communications (Cambridge, England) 53 (2017) 1096–1099; doi:10.1039/c6cc09325f

data_7119332
_publ_section_title
;
 Zwitterionic BODIPYs with large stokes shift: small molecular biomarkers
 for live cells.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1096
_journal_page_last               1099
_journal_paper_doi               10.1039/c6cc09325f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C19 H16 B F7 N4'
_chemical_formula_sum            'C19 H16 B F7 N4'
_chemical_formula_weight         444.17
_chemical_name_common            Imino-BODIPY
_chemical_name_systematic        'Zwitterionic Imino-BODIPY'
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.297(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   13.544(4)
_cell_measurement_reflns_used    3242
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.62
_cell_volume                     1820.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1585
_diffrn_reflns_av_unetI/netI     0.2191
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
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_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.950
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             904
_exptl_crystal_preparation       Luminescent
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_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2394
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0703P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1646
_reflns_number_total             4510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09325f2.cif
_cod_data_source_block           TRY1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7119331--7119332.cif.
;
_cod_original_cell_volume        1820.9(9)
_cod_database_code               7119332
_shelxl_version_number           2014-3
_shelx_res_checksum              95459
_shelx_hkl_checksum              69894