A cyclometalated Pt(II)-Pt(II) clamshell dimer with a triplet emission at 887 nm.
Yuan, Lequn; Yao, Haibo; Shen, Yunjun; Zhang, Yuzhen; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5125–5132; doi:10.1039/d3dt04335e

data_7715104
_publ_section_title
;
 A cyclometalated Pt(II)-Pt(II) clamshell dimer with a triplet emission at
 887 nm.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5125
_journal_page_last               5132
_journal_paper_doi               10.1039/d3dt04335e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C58 H40 N8 Pt2'
_chemical_formula_sum            'C58 H40 N8 Pt2'
_chemical_formula_weight         1239.16
_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   mixed
_audit_creation_date             2022-07-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                87.771(5)
_cell_angle_beta                 85.211(6)
_cell_angle_gamma                72.665(5)
_cell_formula_units_Z            2
_cell_length_a                   15.2393(15)
_cell_length_b                   17.0218(15)
_cell_length_c                   21.676(2)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      76.23
_cell_measurement_theta_min      2.72
_cell_volume                     5348.1(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50654
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.946
_diffrn_reflns_theta_min         2.045
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.979
_exptl_absorpt_correction_T_max  0.1786
_exptl_absorpt_correction_T_min  0.0299
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1557 before and 0.0980 after correction.
The Ratio of minimum to maximum transmission is 0.1674.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         21592
_refine_ls_number_restraints     1299
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1357
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+140.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3196
_refine_ls_wR_factor_ref         0.3335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13292
_reflns_number_total             21592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04335e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
Adding full bibliography for 7715103--7715105.cif.

2025-03-07
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5348.0(9)
_cod_database_code               7715104
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.435
_shelx_estimated_absorpt_t_min   0.381
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C76-C75
 1.39 with sigma of 0.002
 C9-C10 \\sim C9-C8 \\sim C8-C7 \\sim C7-C6 \\sim C6-C5 \\sim C5-C10
 with sigma of 0.001
 C15-C14 \\sim C14-C13 \\sim C13-C12 \\sim C12-C11 \\sim C16-C11 \\sim C16-C15
 with sigma of 0.001
 C82-C81 \\sim C81-C80 \\sim C80-C79 \\sim C84-C79 \\sim C84-C83 \\sim C83-C82
 with sigma of 0.001
 C28-C27 \\sim C29-C28 \\sim C30-C29 \\sim C31-C30 \\sim C31-C26 \\sim C27-C26
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 C86(H86), C83(H83)
4.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C71(H71), C60(H60),
 C22(H22), C109(H109), C108(H108), C107(H107), C106(H106), C105(H105), C72(H72),
  C24(H24), C17(H17), C50(H50), C51(H51), C47(H47), C48(H48), C49(H49),
 C18(H18), C95(H95), C96(H96), C92(H92), C93(H93), C94(H94), C59(H59), C29(H29),
  C99(H99), C100(H100), C101(H101), C102(H102), C103(H103), C70(H70), C64(H64),
 C75(H75), C38(H38), C37(H37), C36(H36), C35(H35), C34(H34), C97(H97),
 C112(H112), C116(H116), C115(H115), C114(H114), C113(H113), C9(H9), C1(H1),
 C8(H8), C110(H110), C23(H23), C14(H14), C30(H30), C39(H39), C7(H7), C2(H2),
 C43(H43), C42(H42), C41(H41), C45(H45), C44(H44), C66(H66), C13(H13), C15(H15),
  C67(H67), C27(H27), C28(H28), C87(H87), C82(H82), C88(H88), C12(H12),
 C52(H52), C65(H65), C76(H76), C80(H80), C81(H81)
4.c Fitted hexagon refined as free rotating group:
 C54(C55,C56,C57,C58,C53), C104(C109,C108,C107,C106,C105), C50(C51,C46,C47,C48,
 C49), C95(C96,C91,C92,C93,C94), C98(C99,C100,C101,C102,C103), C38(C37,C36,C35,
 C34,C33), C112(C111,C116,C115,C114,C113), C43(C42,C41,C40,C45,C44)
;
_shelx_res_checksum              93301
_shelx_fab_checksum              12598
_olex2_submission_special_instructions 'No special instructions were received'