Spiro-BODIPYs with a Diaryl Chelate: Impact on Aggregation and Luminescence.
Yuan, Kang; Wang, Xiang; Mellerup, Soren K.; Kozin, Igor; Wang, Suning; The Journal of organic chemistry 82 (2017) 13481–13487; doi:10.1021/acs.joc.7b02602

data_4033224
_publ_section_title
;
 Spiro-BODIPYs with a Diaryl Chelate: Impact on Aggregation and
 Luminescence.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13481
_journal_page_last               13487
_journal_paper_doi               10.1021/acs.joc.7b02602
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C32 H29 B Cl2 N2 O'
_chemical_formula_weight         539.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.057(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9083(3)
_cell_length_b                   14.5182(5)
_cell_length_c                   21.1754(7)
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.41
_cell_volume                     2696.59(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4058
_reflns_number_total             5956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02602_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 4033222--4033226.cif.'
_cod_database_code               4033224
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              58989
_shelx_hkl_checksum              49674