An allenylidene Au(i) catalyst derived from triazole units and its initial application.
Chen, Bai-Ling; Zhang, Yuan; Lei, Ya-Ru; Wang, Hui-Ming; Chen, Zili; Chemical communications (Cambridge, England) 56 (2020) 5787–5790; doi:10.1039/d0cc00429d

data_7126346
_publ_section_title
;
 An allenylidene Au(i) catalyst derived from triazole units and its
 initial application.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5787
_journal_page_last               5790
_journal_paper_doi               10.1039/d0cc00429d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'B F4, C11 H10 N3'
_chemical_formula_sum            'C11 H10 B F4 N3'
_chemical_formula_weight         271.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2019-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-14 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.111(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.272(2)
_cell_length_b                   6.9210(6)
_cell_length_c                   14.9043(14)
_cell_measurement_reflns_used    7334
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.25
_cell_volume                     2526.1(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      199.99
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16794
_diffrn_reflns_theta_full        27.5042
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9144.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.4252
_exptl_crystal_F_000             1104.8100
_refine_diff_density_max         0.4054
_refine_diff_density_min         -0.4058
_refine_diff_density_rms         0.1050
_refine_ls_d_res_high            0.7695
_refine_ls_d_res_low             7.4004
_refine_ls_goodness_of_fit_ref   1.1321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1321
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+1.4709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -35
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2303
_reflns_number_total             2888
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc00429d2.cif
_cod_data_source_block           mo_0000_0m_a
_cod_depositor_comments
;
Adding full bibliography for 7126343--7126346.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.095 H1.905 B0.19 F0.762 N0.571'
_cod_original_formula_weight         51.63
_cod_original_formula_moiety         '0.19(B F4), 0.19(C11 H10 N3)'
_cod_original_formula_units_Z            42
_cod_database_code               7126346
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1aa(H1aa), C6(H6), C7(H7), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c)
2.c :
 C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'