Generalized solvent scales as a tool for investigating solvent dependence of spectroscopic and kinetic parameters. Application to fluorescent BODIPY dyes.
Filarowski, Aleksander; Kluba, Małgorzata; Cieślik-Boczula, Katarzyna; Koll, Aleksander; Kochel, Andrzej; Pandey, Lesley; De Borggraeve, Wim M.; Van der Auweraer, Mark; Catalán, Javier; Boens, Noël; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 9 (2010) 996–1008; doi:10.1039/c0pp00035c

data_1515917
_publ_section_title
;
 Generalized solvent scales as a tool for investigating solvent dependence
 of spectroscopic and kinetic parameters. Application to fluorescent
 BODIPY dyes.
;
_journal_issue                   7
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              996
_journal_page_last               1008
_journal_paper_doi               10.1039/c0pp00035c
_journal_volume                  9
_journal_year                    2010
_chemical_formula_sum            'C21 H21 B F2 N2 O2'
_chemical_formula_weight         382.21
_chemical_name_common
;
8-(4-(methoxycarbonyl)phenyl) -1,3,5,7-tetramethyl-4,4-
difluoro-3a, 4a-diaza-4-bora-s-indacene
;
_chemical_name_systematic
;
8-[4-(methoxycarbonyl)phenyl]
-1,3,5,7-tetramethyl-4,4-difluoro-3a,
4a-diaza-4-bora-s-indacene
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.19(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.787(6)
_cell_length_b                   7.992(5)
_cell_length_c                   7.252(4)
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.81
_cell_volume                     1900.3(16)
_computing_cell_refinement
'KM4CCD Software, (Oxford Diffraction Poland Sp, 1995-2003'
_computing_data_collection
'KM4CCD Software, (Oxford Diffraction Poland Sp, 1995-2003'
_computing_data_reduction
'KM4CCD Software, (Oxford Diffraction Poland Sp, 1995-2003'
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997 )'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KM4 CCD'
_diffrn_measurement_method       /w
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis Red.1.171.30, Oxford Diffraction '
_exptl_crystal_colour            'darkly in red brown'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0319
_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 w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                2482
_reflns_number_total             2889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0pp00035c.txt
_cod_data_source_block           olo3dc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2 '
_cod_database_code               1515917