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_7119331
_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         'C18 H13 B F7 N3 O'
_chemical_formula_sum            'C18 H13 B F7 N3 O'
_chemical_formula_weight         431.12
_chemical_name_common            Oxo-BODIPY
_chemical_name_systematic        'Zwitterionic Oxo-BODIPY'
_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                 111.8910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2794(4)
_cell_length_b                   9.0171(2)
_cell_length_c                   13.5025(4)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.26
_cell_volume                     1726.18(8)
_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      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_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  0.0132
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12005
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.908
_diffrn_reflns_theta_min         1.436
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       Block
_exptl_crystal_F_000             872
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5298
_reflns_number_total             6299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09325f2.cif
_cod_data_source_block           TRY1
_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_database_code               7119331
_shelxl_version_number           2014-3
_shelx_res_checksum              80034
_shelx_hkl_checksum              96926