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_7720599
_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 Br3 Cu3 N2 P Si2'
_chemical_formula_sum            'C21 H27 Br3 Cu3 N2 P Si2'
_chemical_formula_weight         824.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-11-14 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5374(4)
_cell_length_b                   10.5021(3)
_cell_length_c                   19.5350(6)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.57
_cell_volume                     2777.28(14)
_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 0.999
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.581
_diffrn_reflns_theta_min         2.202
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.750
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+2.8448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7019
_reflns_number_total             7792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00083e3.cif
_cod_data_source_block           rok395_mje
_cod_depositor_comments
'Adding full bibliography for 7720594--7720605.cif.'
_cod_database_code               7720599
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.408
_shelx_estimated_absorpt_t_min   0.351
_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), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_shelx_res_checksum              68925
_olex2_submission_special_instructions 'No special instructions were received'