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_7720596
_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         'C10 H13 N Si'
_chemical_formula_sum            'C10 H13 N Si'
_chemical_formula_weight         175.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-17
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;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_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
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_cell_length_b                   14.0895(3)
_cell_length_c                   21.3068(6)
_cell_measurement_reflns_used    9795
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_cell_measurement_theta_min      2.80
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_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.165
_diffrn_reflns_theta_min         2.891
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7465
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_exptl_absorpt_correction_type   multi-scan
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;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1296 before and 0.0459 after correction. The Ratio 
of minimum to maximum transmission is 0.8618. The \l/2 correction 
factor is Not present.'
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.222
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_refine_diff_density_min         -0.239
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0305
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+2.2702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3758
_reflns_number_total             4043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00083e3.cif
_cod_data_source_block           rk_41_hex
_cod_depositor_comments
'Adding full bibliography for 7720594--7720605.cif.'
_cod_original_cell_volume        4229.7(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7720596
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.930
_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), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              83942
_olex2_submission_special_instructions 'No special instructions were received'