Strongly Phosphorescent Transition Metal π-Complexes of Boron-Boron Triple Bonds.
Braunschweig, Holger; Dellermann, Theresa; Dewhurst, Rian D.; Hupp, Benjamin; Kramer, Thomas; Mattock, James D.; Mies, Jan; Phukan, Ashwini K.; Steffen, Andreas; Vargas, Alfredo; Journal of the American Chemical Society 139 (2017) 4887–4893; doi:10.1021/jacs.7b00766

data_4126146
_publ_section_title
;
 Strongly Phosphorescent Transition Metal \p-Complexes of Boron-Boron
 Triple Bonds.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4887
_journal_page_last               4893
_journal_paper_doi               10.1021/jacs.7b00766
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C64 H90 B2 Cu2 N4 Si2'
_chemical_formula_sum            'C64 H90 B2 Cu2 N4 Si2'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_length_b                   12.3413(5)
_cell_length_c                   25.5747(11)
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_cell_measurement_temperature    103(2)
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_cell_volume                     6363.1(5)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         1.010
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_exptl_absorpt_correction_T_min  0.6616
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_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         13000
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+4.4064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0805
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_reflns_number_gt                11483
_reflns_number_total             13000
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              74504
_shelx_hkl_checksum              42527