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_7720602
_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         'C23 H30 Br2 Cu2 N3 P Si2'
_chemical_formula_sum            'C23 H30 Br2 Cu2 N3 P Si2'
_chemical_formula_weight         722.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2352(7)
_cell_length_b                   18.7065(9)
_cell_length_c                   13.3799(7)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      30.529
_cell_measurement_theta_min      2.578
_cell_volume                     2976.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      119.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0520
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            91727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         2.578
_exptl_absorpt_coefficient_mu    4.264
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;'SADABS-2016/2 (Bruker,2016/2) was used for absorption 
correction. wR2(int) was 0.1336 before and 0.0638 after 
correction. The Ratio of minimum to maximum transmission 
is 0.4444. The \l/2 correction factor is Not present.'
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       Block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0308P)^2^+2.3490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8128
_reflns_number_total             9108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00083e3.cif
_cod_data_source_block           rk27
_cod_depositor_comments
'Adding full bibliography for 7720594--7720605.cif.'
_cod_database_code               7720602
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.381
_shelx_estimated_absorpt_t_min   0.177
_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:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              99490
_olex2_submission_original_sample_id RK27
_olex2_submission_special_instructions 'No special instructions were received'