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_1572052
_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         'C116 H84 Cu4 N4 P4 Pt2, 2(F6 P)'
_chemical_formula_sum            'C116 H84 Cu4 F12 N4 P6 Pt2'
_chemical_formula_weight         2592.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 94.3900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2403(3)
_cell_length_b                   19.9911(2)
_cell_length_c                   22.5255(3)
_cell_measurement_reflns_used    12878
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      77.5310
_cell_measurement_theta_min      4.7980
_cell_volume                     9985.6(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.951
_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    -40.00  32.00   0.50    6.25    --   -2.20 -82.00-150.00  144
  2  \w    -31.00  39.00   0.50    6.25    --    2.20  82.00 150.00  140
  3  \w     92.00 175.00   0.50   24.99    --  106.30  38.00-150.00  166
  4  \w     83.00 168.00   0.50   24.99    --  106.30  38.00 -60.00  170
  5  \w     22.00 131.00   0.50   24.99    --  106.30 -77.00  60.00  218
  6  \w    101.00 164.00   0.50   24.99    --  106.30  38.00-180.00  126
  7  \w     29.00 133.00   0.50   24.99    --  106.30 -57.00  60.00  208
  8  \w    123.00 183.00   0.50   24.99    --  106.30  38.00 -90.00  120
;
_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      0.0324919000
_diffrn_orient_matrix_UB_12      0.0424407000
_diffrn_orient_matrix_UB_13      0.0498075000
_diffrn_orient_matrix_UB_21      0.0443056000
_diffrn_orient_matrix_UB_22      -0.0579810000
_diffrn_orient_matrix_UB_23      0.0147493000
_diffrn_orient_matrix_UB_31      0.0425898000
_diffrn_orient_matrix_UB_32      0.0278555000
_diffrn_orient_matrix_UB_33      -0.0447310000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22880
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.264
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    7.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69028
_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    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.725
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10183
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0960P)^2^+7.7116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8898
_reflns_number_total             10183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01022a2.cif
_cod_data_source_block           nap-cu4pt2
_cod_database_code               1572052
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C19 \\sim
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C235(H235), C116(H116), C12(H12), C4(H4), C212(H212), C215(H215), C5(H5),
 C234(H234), C122(H122), C232(H232), C112(H112), C133(H133), C134(H134),
 C226(H226), C216(H216), C135(H135), C132(H132), C113(H113), C222(H222),
 C214(H214), C10(H10), C115(H115), C225(H225), C213(H213), C7(H7), C224(H224),
 C123(H123), C9(H9), C126(H126), C233(H233), C8(H8), C21(H21), C24(H24),
 C18(H18), C20(H20), C223(H223), C114(H114), C23(H23), C125(H125), C124(H124),
 C16(H16), C19(H19)
;
_shelx_res_checksum              32901
_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 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.681