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_7715103
_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         'C42 H32 Cl2 N6 Pt2, C3 H6 O'
_chemical_formula_sum            'C45 H38 Cl2 N6 O Pt2'
_chemical_formula_weight         1139.89
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-17
_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                83.3520(10)
_cell_angle_beta                 84.872(2)
_cell_angle_gamma                73.3060(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8009(2)
_cell_length_b                   14.1903(3)
_cell_length_c                   16.5817(4)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.692
_cell_measurement_theta_min      4.108
_cell_volume                     2190.27(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      213.00
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26819
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.929
_diffrn_reflns_theta_min         3.506
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.056
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.6217.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.316
_refine_diff_density_min         -2.199
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0543P)^2^+3.3769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6465
_reflns_number_total             8113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04335e2.cif
_cod_data_source_block           221017ylq_1_3
_cod_depositor_comments
'Adding full bibliography for 7715103--7715105.cif.'
_cod_database_code               7715103
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.570
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C3(H3), C4(H4), C5(H5A), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
3.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              57866
_shelx_fab_checksum              10220
_olex2_submission_special_instructions 'No special instructions were received'