A highly fluorescent water soluble spirobifluorene dye with a large Stokes shift: synthesis, characterization and bio-applications.
Schlüter, Friederike; Riehemann, Kristina; Kehr, Nermin Seda; Quici, Silvio; Daniliuc, Constantin G.; Rizzo, Fabio; Chemical communications (Cambridge, England) 54 (2018) 642–645; doi:10.1039/c7cc08761f

data_7121021
_publ_section_title
;
 A highly fluorescent water soluble spirobifluorene dye with a large
 Stokes shift: synthesis, characterization and bio-applications.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              642
_journal_page_last               645
_journal_paper_doi               10.1039/c7cc08761f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C65 H50 N2 O4'
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_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_update_record
;
2017-11-02 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.609(2)
_cell_angle_gamma                90
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_cell_length_b                   9.2935(5)
_cell_length_c                   34.6459(18)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      27.5184
_cell_measurement_theta_min      2.2707
_cell_volume                     4756.1(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
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_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101.(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_min       -41
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
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_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.049
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_refine_diff_density_min         -0.276
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_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^)+(0.0111P)^2^+11.6122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
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_reflns_number_gt                5434
_reflns_number_total             8385
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           rav8413
_cod_depositor_comments          'Adding full bibliography for 7121021.cif.'
_cod_database_code               7121021
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