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

data_7112368
_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            'C35 H36 B2 F2 N2'
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_chemical_name_systematic
;
?
;
_space_group_IT_number           29
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_cell_angle_beta                 90.00
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_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'bruker saint'
_computing_data_collection       'Bruker Kappa Apex ccd'
_computing_data_reduction        'bruker saint'
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker kappa apex ccd'
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.9908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.12
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_refine_diff_density_max         0.241
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(11)
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_refine_ls_number_parameters     378
_refine_ls_number_reflns         8945
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.2095
_refine_ls_R_factor_gt           0.0695
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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^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                3776
_reflns_number_total             8945
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108797
_cod_data_source_file            c2cc38352g.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      'Pca2(1) '
_cod_database_code               7112368