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_1572051
_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
'2(C104 H84 Cu4 N4 O4 P4 Pt2), 3(C H2 Cl2), 4(F6 P)'
_chemical_formula_sum            'C211 H174 Cl6 Cu8 F24 N8 O8 P12 Pt4'
_chemical_formula_weight         5278.59
_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             2023-12-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2024-02-03 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.501(2)
_cell_angle_beta                 84.631(2)
_cell_angle_gamma                86.3650(19)
_cell_formula_units_Z            1
_cell_length_a                   14.8492(3)
_cell_length_b                   15.4702(4)
_cell_length_c                   22.7707(6)
_cell_measurement_reflns_used    14718
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      64.9810
_cell_measurement_theta_min      4.5380
_cell_volume                     5197.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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   -121.00 -18.00   1.00    1.00    --  -42.06 -19.00-180.00  103
  2  \w    -87.00 -14.00   1.00    1.00    --  -42.06 125.00 -60.00   73
  3  \w    -97.00 -19.00   1.00    1.00    --  -42.06 -38.00  90.00   78
  4  \w     15.00 122.00   1.00    3.00    --   89.04 -77.00-180.00  107
  5  \w    106.00 165.00   1.00    3.00    --   89.04  77.00  30.00   59
  6  \w    112.00 159.00   1.00    3.00    --   89.04 125.00 120.00   47
  7  \w     18.00 109.00   1.00    3.00    --   89.04 -45.00   0.00   91
  8  \w     36.00 112.00   1.00    3.00    --   89.04-125.00-180.00   76
  9  \w     78.00 109.00   1.00    3.00    --   89.04 -45.00 120.00   31
 10  \w     68.00 101.00   1.00    3.00    --   89.04-125.00  90.00   33
 11  \w     32.00 109.00   1.00    3.00    --   89.04-125.00   0.00   77
 12  \w     15.00 161.00   1.00    3.00    --   89.04   0.00  30.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024411000
_diffrn_orient_matrix_UB_12      -0.0339244000
_diffrn_orient_matrix_UB_13      -0.0632032000
_diffrn_orient_matrix_UB_21      -0.0582675000
_diffrn_orient_matrix_UB_22      0.0815832000
_diffrn_orient_matrix_UB_23      -0.0153077000
_diffrn_orient_matrix_UB_31      0.0866060000
_diffrn_orient_matrix_UB_32      0.0463697000
_diffrn_orient_matrix_UB_33      -0.0197169000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31714
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.144
_diffrn_reflns_theta_max         65.144
_diffrn_reflns_theta_min         3.418
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       block
_exptl_crystal_F_000             2602
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.612
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         17147
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0367P)^2^+8.5998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14110
_reflns_number_total             17147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01022a2.cif
_cod_data_source_block           ysf23b2
_cod_database_code               1572051
_shelx_shelxl_version_number     2014/7
_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. Uiso/Uaniso restraints and constraints
C421 \\sim C422 \\sim C423 \\sim C424 \\sim C425 \\sim C426: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: Cl3S(0.5) Cl4S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C24(H24), C25(H25), C27(H27),
 C28(H28), C34(H34), C35(H35), C37(H37), C38(H38), C44(H44), C45(H45), C47(H47),
  C48(H48), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C132(H132),
 C133(H133), C134(H134), C135(H135), C212(H212), C213(H213), C214(H214),
 C215(H215), C216(H216), C222(H222), C223(H223), C224(H224), C225(H225),
 C226(H226), C232(H232), C233(H233), C234(H234), C235(H235), C312(H312),
 C313(H313), C314(H314), C315(H315), C316(H316), C322(H322), C323(H323),
 C324(H324), C325(H325), C326(H326), C332(H332), C333(H333), C334(H334),
 C335(H335), C412(H412), C413(H413), C414(H414), C415(H415), C416(H416),
 C422(H422), C423(H423), C424(H424), C425(H425), C426(H426), C432(H432),
 C433(H433), C434(H434), C435(H435)
4.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C49(H49A,H49B,
 H49C)
;
_shelx_res_checksum              40477
_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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.708