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_1572055
_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         'C100 H72 Cu4 F4 N4 P4 Pt2, C H2 Cl2, 2(F6 P)'
_chemical_formula_sum            'C101 H74 Cl2 Cu4 F16 N4 P6 Pt2'
_chemical_formula_weight         2548.70
_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
_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                 117.331(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8806(11)
_cell_length_b                   14.6603(4)
_cell_length_c                   29.4612(11)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      64.9490
_cell_measurement_theta_min      4.1960
_cell_volume                     10697.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36738
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        65.040
_diffrn_reflns_theta_max         65.040
_diffrn_reflns_theta_min         3.455
_exptl_absorpt_coefficient_mu    7.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91792
_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            'metallic brownish red'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.151
_refine_diff_density_min         -2.782
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         17555
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0879
_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^)+(0.1217P)^2^+19.8895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10228
_reflns_number_total             17555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01022a2.cif
_cod_data_source_block           f-cu4pt2-sr
_cod_database_code               1572055
_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
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
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl1S \\sim Cl2S \\sim C1S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl3S \\sim Cl4S \\sim C2S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C41 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F2 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F5 \\sim P5 \\sim F9 \\sim F7 \\sim F10 \\sim F8 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) 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), C116(H116), C115(H115), C114(H114), C113(H113), C112(H112),
 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 Fitted hexagon refined as free rotating group:
 C111(C116,C115,C114,C113,C112)
;
_shelx_res_checksum              84081
_olex2_submission_special_instructions 'No special instructions were received'