meso-Pyridyl BODIPYs with tunable chemical, optical and electrochemical properties
Bartelmess, Juergen; Weare, Walter W.; Latortue, Narah; Duong, Christina; Jones, Daniel S.; New Journal of Chemistry 37 (2013) 2663–; doi:10.1039/c3nj00426k

data_7053086
_publ_section_title
;
 meso-Pyridyl BODIPYs with tunable chemical, optical and electrochemical
 properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2663
_journal_paper_doi               10.1039/c3nj00426k
_journal_volume                  37
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H16 B1 Cl2 F2 N3'
_chemical_formula_sum            'C18 H16 B Cl2 F2 N3'
_chemical_formula_weight         394.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-03-15T18:12:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.731(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3327(3)
_cell_length_b                   7.29560(10)
_cell_length_c                   26.1828(5)
_cell_measurement_reflns_used    16978
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.9792
_cell_measurement_theta_min      3.7142
_cell_measurement_wavelength     1.54184
_cell_volume                     3527.71(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.4419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0284024
_diffrn_orient_matrix_UB_12      -0.1957022
_diffrn_orient_matrix_UB_13      0.0187629
_diffrn_orient_matrix_UB_21      -0.0729983
_diffrn_orient_matrix_UB_22      -0.0523903
_diffrn_orient_matrix_UB_23      0.0007388
_diffrn_orient_matrix_UB_31      -0.0286974
_diffrn_orient_matrix_UB_32      -0.059874
_diffrn_orient_matrix_UB_33      -0.0619535
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30627
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.71792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+3.1580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                3001
_reflns_number_total             3146
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj00426k.txt
_cod_data_source_block           cdstate1_red_x1_cu1
_cod_original_cell_volume        3527.71(10)
_cod_database_code               7053086