Janus-faced coordination chemistry of pyridyl-functionalized phosphinines with Cu(I) and Au(I)
Kopp, Richard Otto; Coles, Nathan; Ernst, Moritz J.; Weber, Manuela; Ward, Benjamin D.; Muller, Christian; Dalton Transactions  (2026) –; doi:10.1039/D6DT00083E

data_7720603
_publ_section_title
;
 Janus-faced coordination chemistry of pyridyl-functionalized phosphinines
 with Cu(I) and Au(I).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5908
_journal_page_last               5919
_journal_paper_doi               10.1039/d6dt00083e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C21 H27 Au Br0.704 Cl0.296 N2 P Si2'
_chemical_formula_sum            'C21 H27 Au Br0.7 Cl0.3 N2 P Si2'
_chemical_formula_weight         658.36
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.019(2)
_cell_angle_beta                 107.6930(10)
_cell_angle_gamma                106.5960(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6410(4)
_cell_length_b                   11.0679(5)
_cell_length_c                   12.7090(5)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.86
_cell_volume                     1186.57(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.586
_diffrn_reflns_theta_min         2.496
_exptl_absorpt_coefficient_mu    7.598
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       prism
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0054P)^2^+1.0519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6384
_reflns_number_total             6657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00083e3.cif
_cod_data_source_block           rok390_mje
_cod_depositor_comments
'Adding full bibliography for 7720594--7720605.cif.'
_cod_original_formula_sum        'C21 H27 Au Br0.70 Cl0.30 N2 P Si2'
_cod_database_code               7720603
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.500
_shelx_estimated_absorpt_t_min   0.395
_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. Shared sites
{C11, C11A}
3. Restrained distances
 C4-C11 \\sim C4-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 N2-C11 \\sim N2A-C11A
 with sigma of 0.02
 N2-C15 \\sim N2A-C15A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C4-C12 \\sim C4-C12A
 with sigma of 0.04
 C4-N2 \\sim C4-N2A
 with sigma of 0.04
 C12-N2 \\sim C12A-N2A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C11 \\sim C13A-C11A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 N2-C14 \\sim N2A-C14A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Cl9)
Uanis(Au1) = Uanis(Au1A)
Uanis(C11) = Uanis(C11A)
Uanis(N2A) = Uanis(N2)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C15) = Uanis(C15A)
5. Others
 Sof(Cl9)=Sof(Au1A)=1-FVAR(1)
 Sof(Au1)=Sof(Br1)=FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(N2A)=Sof(C11A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(2)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(N2)=Sof(C11)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C13(H13), C7(H7), C8(H8), C14(H14), C9(H9), C15(H15),
 C10(H10), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              50048
_olex2_submission_special_instructions 'No special instructions were received'