A Three Coordinate Copper(II) Alkynyl Complex in C-C Bond Formation: The Sesquicentennial of the Glaser Coupling.
Bakhoda, Abolghasem; Okoromoba, Otome E.; Greene, Christine; Raghibi Boroujeni, Mahdi; Bertke, Jeffery A.; Warren, Timothy H.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c07137

data_4135297
_publ_section_title
;
 A Three Coordinate Copper(II) Alkynyl Complex in C-C Bond Formation: The
 Sesquicentennial of the Glaser Coupling.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07137
_journal_year                    2020
_chemical_formula_moiety         'C74 H86 Cl4 N4, 2(C37 H44 Cl2 Cu N2)'
_chemical_formula_sum            'C148 H174 Cl8 Cu2 N8'
_chemical_formula_weight         2475.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                62.187(4)
_cell_angle_beta                 75.974(4)
_cell_angle_gamma                85.011(4)
_cell_formula_units_Z            1
_cell_length_a                   13.2524(13)
_cell_length_b                   16.5660(16)
_cell_length_c                   17.6421(18)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.30
_cell_volume                     3322.0(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_av_unetI/netI     0.3325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.357
_diffrn_reflns_theta_min         2.298
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.98586
_exptl_absorpt_correction_T_min  0.92325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12102
_refine_ls_number_restraints     605
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.2775
_refine_ls_R_factor_gt           0.0937
_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^)+(0.0807P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4256
_reflns_number_total             12102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c07137_si_002.cif
_cod_data_source_block           B18396_a
_cod_database_code               4135297
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              7313
_shelx_hkl_checksum              5078