A σ,π-type monocarborane copper acetylide for regioselective 1,4-disubstituted 1,2,3-triazoles.
Zhang, Kang; Feng, Luting; Jin, Yujie; Liu, Jiyong; Duttwyler, Simon; Chemical communications (Cambridge, England) 61 (2025) 4026–4029; doi:10.1039/d5cc00077g

data_7134232
_publ_section_title
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 A &#x3c3;,&#x3c0;-type monocarborane copper acetylide for regioselective
 1,4-disubstituted 1,2,3-triazoles.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4026
_journal_page_last               4029
_journal_paper_doi               10.1039/d5cc00077g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C28 H61 B11 Cu N3 P2'
_chemical_formula_sum            'C28 H61 B11 Cu N3 P2'
_chemical_formula_weight         684.18
_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_date             2024-12-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-31 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                80.076(7)
_cell_angle_beta                 84.718(7)
_cell_angle_gamma                73.091(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6546(10)
_cell_length_b                   12.1371(11)
_cell_length_c                   16.1366(12)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3090
_cell_measurement_theta_min      3.0176
_cell_volume                     1964.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -38.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000   90.0000 96

  2 omega  -78.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000  -90.0000 92

  3 omega  -22.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -150.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0584599000
_diffrn_orient_matrix_UB_12      -0.0459067000
_diffrn_orient_matrix_UB_13      0.0079674000
_diffrn_orient_matrix_UB_21      -0.0022014000
_diffrn_orient_matrix_UB_22      -0.0160743000
_diffrn_orient_matrix_UB_23      -0.0399552000
_diffrn_orient_matrix_UB_31      0.0377973000
_diffrn_orient_matrix_UB_32      0.0381355000
_diffrn_orient_matrix_UB_33      -0.0183118000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12484
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.024
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0421P)^2^+0.4270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5595
_reflns_number_total             7163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00077g2.cif
_cod_data_source_block           180622_zk_cu_n3
_cod_depositor_comments
'Adding full bibliography for 7134232--7134233.cif.'
_cod_database_code               7134232
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'c h n o  cu'
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.769
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C17(H17), C20(H20), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C)
2.e Boron cage BH refined with riding coordinates:
 C1(H1), B2(H2), B3(H3A), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8A), B9(H9A),
 B10(H10A), B11(H11A)
;
_olex2_submission_special_instructions 'No special instructions were received'