A disilane-bonded bis(methylpyridine) Cu(I) complex exhibiting reversible trigonal-tetrahedral switch with stimuli-responsive luminescence.
Yamanoi, Yoshinori; Zhao, Yongjin; Nakae, Toyotaka; Segawa, Kaito; Yoshida, Masaki; Kato, Masako; Kikuchi, Kazuma; Imoto, Hiroaki; Naka, Kensuke; Kitajima, Showa; Kasai, Hitoshi; Oka, Kouki; Ito, Suguru; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17425–17429; doi:10.1039/d5dt01893e

data_7719849
_publ_section_title
;
 A disilane-bonded bis(methylpyridine) Cu(I) complex exhibiting reversible
 trigonal-tetrahedral switch with stimuli-responsive luminescence.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17425
_journal_page_last               17429
_journal_paper_doi               10.1039/d5dt01893e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C32 H48 Cu4 I4 N4 Si4'
_chemical_formula_sum            'C32 H48 Cu4 I4 N4 Si4'
_chemical_formula_weight         1362.86
_chemical_name_systematic        20221222L1CuI
_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
_audit_creation_date             2025-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-08-01 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.505(2)
_cell_angle_beta                 96.261(3)
_cell_angle_gamma                114.330(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7364(9)
_cell_length_b                   10.2213(9)
_cell_length_c                   14.6413(13)
_cell_measurement_reflns_used    4067
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.63
_cell_volume                     1126.86(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      102.00
_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  0.0890
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25393
_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         25.419
_diffrn_reflns_theta_min         1.470
_exptl_absorpt_coefficient_mu    4.735
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0617P)^2^+3.9977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2890
_reflns_number_total             4161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01893e2.cif
_cod_data_source_block           mo_202212114444_0m_a
_cod_depositor_comments          'Adding full bibliography for 7719849.cif.'
_cod_original_cell_volume        1126.85(18)
_cod_database_code               7719849
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.624
_shelx_estimated_absorpt_t_min   0.600
_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:
 C1(H1), C2(H2), C3(H3), C13(H13), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              49934
_olex2_submission_special_instructions 'No special instructions were received'