Pargyline-phosphine copper(I) clusters with tunable emission for light-emitting devices.
Huang, Qiu-Qin; Lin, Yan-Yan; Wang, Yu-Ling; Qi, Jia Yuan; Fu, FengFu; Wei, Qiao-Hua; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5844–5850; doi:10.1039/d4dt00022f

data_7715266
_publ_section_title
;
 Pargyline-phosphine copper(I) clusters with tunable emission for
 light-emitting devices.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5844
_journal_page_last               5850
_journal_paper_doi               10.1039/d4dt00022f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C36 H22 Ag6 N6 O12 S6, 2(C24 H20 P), 3(C2 H6 O)'
_chemical_formula_sum            'C90 H80 Ag6 N6 O15 P2 S6'
_chemical_formula_weight         2387.12
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-23 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.682(2)
_cell_angle_beta                 93.7390(10)
_cell_angle_gamma                106.5560(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8999(3)
_cell_length_b                   13.6888(7)
_cell_length_c                   14.8392(4)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.575
_cell_measurement_theta_min      5.466
_cell_volume                     2230.63(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20358
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.724
_diffrn_reflns_theta_max         66.724
_diffrn_reflns_theta_min         5.465
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.576
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.5592.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0644P)^2^+11.3184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7620
_reflns_number_total             7798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00022f2.cif
_cod_data_source_block           cu_220824c_0m
_cod_depositor_comments
'Adding full bibliography for 7715265--7715267.cif.'
_cod_original_cell_volume        2230.63(14)
_cod_database_code               7715266
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.366
_shelx_estimated_absorpt_t_min   0.314
_olex2_refinement_description
;
1. Restrained distances
 O3-C11
 1.42 with sigma of 0.02
 O3-O1
 2.9 with sigma of 0.001
 O8-C41
 1.28 with sigma of 0.001
 O7-C41
 1.2 with sigma of 0.001
 O8A-C41
 1.28 with sigma of 0.001
 O7A-C41
 1.2 with sigma of 0.001
 C11-C45
 1.51 with sigma of 0.02
 O8-O7
 2.2 with sigma of 0.001
 C21-O6
 1.42 with sigma of 0.001
 O3-C45
 2.37 with sigma of 0.04
2. Restrained planarity
 O7A, O8A, C15, C41
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
N2 \\sim C7 \\sim C15 \\sim C17 \\sim C23 \\sim C31 \\sim C41: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
O3 \\sim C11 \\sim C45: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
O5: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within
2A
O6 \\sim C21 \\sim C43: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
O4: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within
2A
Ag2: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within
2A
O4 \\sim O5 \\sim C30: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
O7 \\sim O7A \\sim O8 \\sim O8A \\sim H31: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C18 \\sim C19 \\sim C25 \\sim C33 \\sim C35 \\sim C39: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
C2 \\sim C5 \\sim C14 \\sim C22 \\sim C36 \\sim C37: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O3, C11, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O7)=Sof(O8)=FVAR(1)
 Fixed Sof: O3(0.5) H3A(0.5) C11(0.5) H11A(0.5) H11B(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5)
6.a Riding coordinates:
 O2(H2), O6(H6A), C43(H43A,H43B,H43C)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B)
6.c Me refined with riding coordinates:
 C45(H45A,H45B,H45C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5A), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14),
 C17(H17), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C42(H42), C46(H46)
6.e Tetrahedral OH refined with riding coordinates:
 O3(H3A), O5(H5)
;
_shelx_res_checksum              28824
_olex2_submission_special_instructions 'No special instructions were received'