Highly intense NIR emissive Cu<sub>4</sub>Pt<sub>2</sub> bimetallic clusters featuring Pt(i)-Cu<sub>4</sub>-Pt(i) sandwich kernel.
Zhong, Rui-Ru; Xie, Mo; Luan, Cui-Zhou; Zhang, Lin-Mei; Hao, De-Bo; Yuan, Shang-Fu; Wu, Tao; Chemical science 15 (2024) 7552–7559; doi:10.1039/d4sc01022a

data_1572054
_publ_section_title
;
 Highly intense NIR emissive Cu<sub>4</sub>Pt<sub>2</sub> bimetallic
 clusters featuring Pt(i)-Cu<sub>4</sub>-Pt(i) sandwich kernel.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7552
_journal_page_last               7559
_journal_paper_doi               10.1039/d4sc01022a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C124 H92 Cu4 N4 P4 Pt2, 2(F6 P), 2(C7 H8)'
_chemical_formula_sum            'C138 H106 Cu4 F12 N4 P6 Pt2'
_chemical_formula_weight         2878.42
_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     iterative
_audit_creation_date             2022-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-03 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0292(3)
_cell_length_b                   23.4432(3)
_cell_length_c                   20.9407(3)
_cell_measurement_reflns_used    14922
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      74.1960
_cell_measurement_theta_min      3.3590
_cell_volume                     11796.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -33.00  -8.00   1.00    5.00    --   -0.90 -30.00  15.00   25
  2  \w    -55.00 -30.00   1.00    5.00    --    0.90 -30.00  15.00   25
  3  \w     21.00  47.00   1.00    5.00    --    0.90  30.00 176.00   26
  4  \w    137.00 162.00   1.00   60.00    --  105.10  30.00 176.00   25
  5  \w     63.00  97.00   1.00   60.00    --  105.10 -30.00  15.00   34
  6  \w    -38.00  33.00   1.00    5.00    --   -0.90 -82.00  30.00   71
  7  \w    -10.00  39.00   1.00    5.00    --    0.90  82.00 -30.00   49
  8  \w     17.00  62.00   1.00   60.00    --  105.10 -57.00 -90.00   45
  9  \w     79.00 119.00   1.00   60.00    --  105.10 -57.00 -90.00   40
 10  \w     26.00 131.00   1.00   60.00    --  105.10 -57.00   0.00  105
 11  \w     82.00 194.00   1.00   60.00    --  105.10  82.00  30.00  112
 12  \w    -52.00 -27.00   1.00    5.00    --    0.90 -19.00 150.00   25
 13  \w     47.00  89.00   1.00    5.00    --    0.90  57.00 -30.00   42
 14  \w     81.00 107.00   1.00   60.00    --  105.10  57.00 150.00   26
 15  \w    140.00 178.00   1.00   60.00    --  105.10  57.00 150.00   38
 16  \w     91.00 129.00   1.00   60.00    --  105.10 -77.00-150.00   38
 17  \w     23.00  49.00   1.00   60.00    --  105.10 -77.00-150.00   26
 18  \w    -57.00 -32.00   1.00    5.00    --   -0.90 -30.00  15.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025880000
_diffrn_orient_matrix_UB_12      -0.0590494000
_diffrn_orient_matrix_UB_13      -0.0321649000
_diffrn_orient_matrix_UB_21      0.0249249000
_diffrn_orient_matrix_UB_22      -0.0274383000
_diffrn_orient_matrix_UB_23      0.0604993000
_diffrn_orient_matrix_UB_31      -0.0590545000
_diffrn_orient_matrix_UB_32      -0.0088660000
_diffrn_orient_matrix_UB_33      0.0266703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49189
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        59.994
_diffrn_reflns_theta_max         59.994
_diffrn_reflns_theta_min         2.633
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    6.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brownish-red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1473
_refine_ls_number_reflns         16568
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0910P)^2^+39.6896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13140
_reflns_number_total             16568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01022a2.cif
_cod_data_source_block           bph-cu4pt2
_cod_database_code               1572054
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 92.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim C7S: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C8S \\sim C9S \\sim C10S \\sim C11S \\sim C12S \\sim C13S \\sim C14S: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002
P5 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C235(H235), C434(H434), C435(H435), C234(H234), C22(H22), C232(H232), C8(H8),
 C433(H433), C47(H47), C413(H413), C21(H21), C7(H7), C10(H10), C46(H46),
 C316(H316), C335(H335), C50(H50), C14(H14), C426(H426), C432(H432), C416(H416),
  C11(H11), C334(H334), C32(H32), C422(H422), C412(H412), C4(H4), C5(H5),
 C49(H49), C12(H12), C36(H36), C222(H222), C332(H332), C425(H425), C415(H415),
 C52(H52), C135(H135), C333(H333), C33(H33), C55(H55), C233(H233), C56(H56),
 C315(H315), C116(H116), C423(H423), C38(H38), C13(H13), C326(H326), C424(H424),
  C53(H53), C216(H216), C115(H115), C35(H35), C134(H134), C54(H54), C19(H19),
 C414(H414), C223(H223), C325(H325), C132(H132), C215(H215), C226(H226),
 C312(H312), C28(H28), C25(H25), C224(H224), C212(H212), C42(H42), C322(H322),
 C24(H24), C18(H18), C114(H114), C133(H133), C313(H313), C26(H26), C39(H39),
 C314(H314), C214(H214), C41(H41), C225(H225), C213(H213), C27(H27), C40(H40),
 C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S), C324(H324),
 C112(H112), C323(H323), C124(H124), C126(H126), C122(H122), C3S(H3S), C4S(H4S),
  C5S(H5S), C6S(H6S), C7S(H7S), C113(H113), C123(H123), C125(H125)
3.b Fitted hexagon refined as free rotating group:
 C9S(C10S,C11S,C12S,C13S,C14S), C2S(C3S,C4S,C5S,C6S,C7S)
3.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C8S(H8SA,H8SB,H8SC)
;
_shelx_res_checksum              10462
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.537
_oxdiff_exptl_absorpt_empirical_full_min 0.844