Highly Luminescent Heavier Main Group Analogues of Boron-Dipyrromethene.
Wan, Wang; Silva, Mayura S.; McMillen, Colin D.; Creager, Stephen E.; Smith, Rhett C.; Journal of the American Chemical Society 141 (2019) 8703–8707; doi:10.1021/jacs.9b03235

data_4127599
_publ_section_title
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 Highly Luminescent Heavier Main Group Analogues of Boron-Dipyrromethene.
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_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8703
_journal_page_last               8707
_journal_paper_doi               10.1021/jacs.9b03235
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C17 H23 Cl2 Ga N2'
_chemical_formula_weight         395.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                109.968(2)
_cell_angle_beta                 97.648(2)
_cell_angle_gamma                96.762(2)
_cell_formula_units_Z            4
_cell_length_a                   8.6289(3)
_cell_length_b                   13.4611(6)
_cell_length_c                   17.3748(8)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.41
_cell_volume                     1850.89(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.406
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         6886
_refine_ls_number_restraints     493
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0564P)^2^+7.3094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2938
_reflns_number_total             6886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03235_si_002.cif
_cod_data_source_block           EtGADIPY
_cod_database_code               4127599
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              32295
_shelx_hkl_checksum              231