Dual emissive borane-BODIPY dyads: molecular conformation control over electronic properties and fluorescence response towards fluoride ions
Chinna Ayya Swamy P; Sanjoy Mukherjee; Pakkirisamy Thilagar; Chemical communications (Cambridge, England) 49 (2013) 993–995; doi:10.1039/c2cc38352g

data_7108796
_publ_section_title
;
 Dual emissive borane-BODIPY dyads: molecular conformation control over
 electronic properties and fluorescence response towards fluoride ions
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              993
_journal_page_last               995
_journal_paper_doi               10.1039/c2cc38352g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C25 H27 B O'
_chemical_formula_weight         354.28
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.27(4)
_cell_angle_beta                 88.36(4)
_cell_angle_gamma                76.94(4)
_cell_formula_units_Z            2
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_cell_length_b                   11.56(3)
_cell_length_c                   11.58(3)
_cell_measurement_reflns_used    1407
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.39
_cell_volume                     1102(5)
_computing_cell_refinement       'bruker saint'
_computing_data_collection       'Bruker Kappa Apex ccd'
_computing_data_reduction        'bruker saint'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
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_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker kappa apex ccd'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_theta_max         27.74
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_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9950
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2562
_reflns_number_gt                2158
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc38352g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1102(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7108796