Reactivity of Gold and Copper Acetylide with a Secondary Borane
Thornton, Ragene; French, Kirk; Shuford, Kevin; Martin, Caleb Daniel; Chemical Communications  (2026) –; doi:10.1039/D5CC06957B

data_7135333
_publ_section_title
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 Reactivity of Gold and Copper Acetylide with a Secondary Borane
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06957B
_journal_year                    2026
_chemical_formula_moiety         'C32 H47 B21 Cu P'
_chemical_formula_sum            'C32 H47 B21 Cu P'
_chemical_formula_weight         753.558
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2025-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
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2025-09-25 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.948(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6977(6)
_cell_length_b                   13.7024(5)
_cell_length_c                   23.9248(10)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.30
_cell_volume                     4039.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            115783
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9960
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9027.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             1554.454
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.3922
_refine_diff_density_min         -0.4538
_refine_diff_density_rms         0.0870
_refine_ls_d_res_high            0.7986
_refine_ls_d_res_low             9.1628
_refine_ls_goodness_of_fit_ref   1.0444
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.0435
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+2.6472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                7795
_reflns_number_total             8268
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc06957b2.cif
_cod_data_source_block           CDM735_RT
_cod_database_code               7135333
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C8 \\sim C9A-C8
 with sigma of 0.02
 C14-C9 \\sim C14A-C9A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
Uanis(C11) = Uanis(C11A)
Uanis(C10) = Uanis(C10A)
Uanis(C9) = Uanis(C9A)
4. Others
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C10A(H10A), C11A(H11A),
 C12A(H12A), C13A(H13A), C14A(H14A), C32(H32), C31(H31), C30(H30), C29(H29),
 C28(H28), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C25(H25),
  C24(H24), C23(H23), C22(H22)
5.b Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C3(H3a,H3b,H3c)
5.c Boron cage BH refined with riding coordinates:
 B15(H15), B14(H14b), B13(H13b), B12(H12b), B18(H18a), B17(H17a), B21(H21),
 B19(H19a), B20(H20a), B16(H16a), B6(H6), B11(H11b), B9(H9), B4(H4), B5(H5),
 B10(H10b), B3(H3), B2(H2), B7(H7), B8(H8)
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_olex2_submission_special_instructions 'No special instructions were received'