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_7720597
_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         'C25 H37 Au Cl N2 P Si2, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C27 H41 Au Cl5 F12 N2 P3 Si2'
_chemical_formula_weight         1144.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-13
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1844(4)
_cell_length_b                   13.2583(5)
_cell_length_c                   34.4803(14)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    132.00
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.36
_cell_volume                     4198.6(3)
_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      132.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            74076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.4595.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0861P)^2^+23.6503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4228
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00083e3.cif
_cod_data_source_block           rok098_mje
_cod_depositor_comments
'Adding full bibliography for 7720594--7720605.cif.'
_cod_original_cell_volume        4198.7(3)
_cod_database_code               7720597
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.596
_shelx_estimated_absorpt_t_min   0.419
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F6 = P3-F7 = P3-F10 = P3-F8
 0.02 with sigma of 1.6
 F10-F9
 0.04 with sigma of 2.24
 F6_$1-F9
 0.04 with sigma of 2.24
 F8-F9
 0.04 with sigma of 2.24
 F6-F9
 0.04 with sigma of 2.24
 Au1-P1 \\sim Au1A-P1
 with sigma of 0.02
 Au1-Cl1 \\sim Au1A-Cl1A
 with sigma of 0.02
 P1-Cl1 \\sim P1-Cl1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P3 \\sim F8 \\sim F6 \\sim F10 \\sim F7: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
F10 \\sim P3 \\sim F8 \\sim F6 \\sim F6 \\sim F7 \\sim F9: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P3, F8, F6, F10, F7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 Au1A, Cl1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Au1, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, P3, F8, F6, F6, F10, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Au1A)=Sof(Cl1A)=0.5*(1-FVAR(2))
 Sof(Au1)=Sof(Cl1)=0.5*FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C7(H7), C6(H6)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              11708
_olex2_submission_special_instructions 'No special instructions were received'