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_7715105
_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         'C29 H21 Cl N4 Pt'
_chemical_formula_sum            'C29 H21 Cl N4 Pt'
_chemical_formula_weight         656.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-16
_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                90
_cell_angle_beta                 94.0900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.3936(3)
_cell_length_b                   14.8792(4)
_cell_length_c                   42.2998(10)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.849
_cell_measurement_theta_min      2.740
_cell_volume                     7152.7(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            142743
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.969
_diffrn_reflns_theta_min         2.740
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.384
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1566 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.6223.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.468
_refine_diff_density_min         -2.421
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+20.8920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11418
_reflns_number_total             13545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04335e2.cif
_cod_data_source_block           220812ylq_0m
_cod_depositor_comments
'Adding full bibliography for 7715103--7715105.cif.'
_cod_database_code               7715105
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.679
_shelx_estimated_absorpt_t_min   0.519
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10),
 C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), N6(H6A), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), N10(H10A), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74),
  C75(H75), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87)
;
_shelx_res_checksum              27905
_olex2_submission_special_instructions 'No special instructions were received'