Cl-BODIPYs: a BODIPY class enabling facile B-substitution
Travis Lundrigan; Sarah M. Crawford; T. Stanley Cameron; Alison Thompson; Chem.Commun. 48 (2012) 1003–; doi:10.1039/c1cc16351e

data_7107208
_publ_section_title
;
 Cl-BODIPYs: a BODIPY class enabling facile B-substitution
;
_journal_name_full               Chem.Commun.
_journal_page_first              1003
_journal_paper_doi               10.1039/c1cc16351e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C34 H46 B I N4 '
_chemical_formula_sum            'C34 H46 B I N4'
_chemical_formula_weight         648.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2010-03-18
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.2156(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.9061(4)
_cell_length_b                   14.5040(5)
_cell_length_c                   21.1718(7)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      1.0
_cell_volume                     3295.9(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25370
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         35.74
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6538
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
13.0520 -4.8971 10.6057
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                6538
_reflns_number_total             9298
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc16351e.txt
_cod_data_source_block           '__Sara1'
_cod_original_cell_volume        3295.91(20)
_cod_original_formula_sum        'C34 H46 B I N4 '
_cod_database_code               7107208