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_7715265
_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         'C105 H96 Cu4 N3 P4, F6 P'
_chemical_formula_sum            'C105 H96 Cu4 F6 N3 P5'
_chemical_formula_weight         1922.85
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-20 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.273(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6739(10)
_cell_length_b                   21.6181(12)
_cell_length_c                   29.0977(16)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.43
_cell_volume                     9228.1(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0208
_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       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            198701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.054
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.9289.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.102
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         16338
_refine_ls_number_restraints     526
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0969P)^2^+32.9034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14211
_reflns_number_total             16338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00022f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715265--7715267.cif.'
_cod_database_code               7715265
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.902
_shelx_estimated_absorpt_t_min   0.816
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C4A = C4A-C10A
 2.4 with sigma of 0.02
 C4A-N1A = N1A-C11A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim N1A \\sim C1 \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A
\\sim C5 \\sim C5A \\sim C6 \\sim C6A \\sim C7 \\sim C7A \\sim C8 \\sim C8A
\\sim C9 \\sim C9A \\sim C10 \\sim C10A \\sim C11A \\sim C31: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P1 \\sim C88 \\sim C89 \\sim C89A \\sim C90 \\sim C90A \\sim C91 \\sim C91A
\\sim C92 \\sim C92A \\sim C93 \\sim C93A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=
 Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C70A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=
 Sof(H78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=
 Sof(C82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(C85A)=Sof(H85A)=
 Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=1-FVAR(1)
 Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=Sof(C73)=Sof(H73)=Sof(C72)=Sof(H72)=
 Sof(C71)=Sof(H71)=Sof(C70)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(C80)=
 Sof(H80)=Sof(C81)=Sof(H81)=Sof(C77)=Sof(H77)=Sof(C82)=Sof(C83)=Sof(H83)=
 Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=FVAR(1)
 Sof(N1A)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C5A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(2)
 Sof(N1)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=
 Sof(H92A)=Sof(C93A)=Sof(H93A)=1-FVAR(3)
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92)=
 Sof(C93)=Sof(H93)=FVAR(3)
5.a Riding coordinates:
 C11A(H11A,H11B,H11C)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB), C4(H4A,H4B), C4A(H4AA,H4AB), C13(H13A,H13B),
 C14(H14A,H14B), C23(H23A,H23B), C24(H24A,H24B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C7(H7), C8(H8),
 C9(H9), C10(H10), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65),
 C66(H66), C67(H67), C68(H68), C69(H69), C71A(H71A), C72A(H72A), C73A(H73A),
 C74A(H74A), C75A(H75A), C75(H75), C74(H74), C73(H73), C72(H72), C71(H71),
 C77A(H77A), C78(H78), C79(H79), C80(H80), C81(H81), C77(H77), C78A(H78A),
 C79A(H79A), C80A(H80A), C81A(H81A), C83(H83), C83A(H83A), C84(H84), C84A(H84A),
  C85(H85), C85A(H85A), C86(H86), C86A(H86A), C87(H87), C87A(H87A), C89(H89),
 C89A(H89A), C90(H90), C90A(H90A), C91(H91), C91A(H91A), C92(H92), C92A(H92A),
 C93(H93), C93A(H93A), C99(H99), C98(H98), C97(H97), C96(H96), C95(H95),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105)
5.d Fitted hexagon refined as free rotating group:
 C6A(C7A,C8A,C9A,C10A,C5A), C71A(C72A,C73A,C74A,C75A,C70A), C75(C74,C73,C72,
 C71,C70), C78(C79,C80,C81,C76,C77), C94(C99,C98,C97,C96,C95)
5.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
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_shelx_res_checksum              674
_olex2_submission_special_instructions 'No special instructions were received'