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_4126145
_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         'C54 H72 B2 Cl3 Cu3 N4'
_chemical_formula_sum            'C54 H72 B2 Cl3 Cu3 N4'
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_space_group_name_Hall           '-P 2ab 2ac'
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_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   15.791(4)
_cell_length_c                   24.221(3)
_cell_measurement_reflns_used    8073
_cell_measurement_temperature    103(2)
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_cell_measurement_theta_min      2.55
_cell_volume                     5510.7(19)
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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_av_unetI/netI     0.0345
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_source                   'rotating-anode (Nonius FR-591)'
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_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0412P)^2^+3.1638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5637
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              97953
_shelx_hkl_checksum              30473