A substituted BF2-chelated tetraarylazadipyrromethene as an intrinsic dual chemosensor in the 650‒850 nm spectral range
Killoran, John; McDonnell, Shane O.; Gallagher, John F.; O’Shea, Donal F.; New Journal of Chemistry 32 (2008) 483–; doi:10.1039/b713020a

data_7051807
_publ_section_title
;
 A substituted BF2-chelated tetraarylazadipyrromethene as an intrinsic
 dual chemosensor in the 650--850 nm spectral range
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              483
_journal_paper_doi               10.1039/b713020a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C36 H32 B F2 N5'
_chemical_formula_sum            'C36 H32 B F2 N5'
_chemical_formula_weight         583.48
_chemical_melting_point          532
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.548(2)
_cell_angle_beta                 91.046(2)
_cell_angle_gamma                92.138(5)
_cell_formula_units_Z            4
_cell_length_a                   10.2169(7)
_cell_length_b                   14.0769(8)
_cell_length_c                   21.0039(15)
_cell_measurement_reflns_used    59387
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.0
_cell_volume                     2907.0(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'kappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEX (Burnett & Johnson) and PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL97 and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       Kappa-CCD
_diffrn_measurement_method       '\f, \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1665
_diffrn_reflns_av_sigmaI/netI    0.2817
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27283
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.7
_diffrn_reflns_theta_min         2.0
_diffrn_standards_number         59387
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.224
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_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         11341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.2827
_refine_ls_R_factor_gt           0.0862
_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^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                3569
_reflns_number_total             11341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b713020a.txt
_cod_data_source_block           (Ib)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7051807