Carbazolylpyridine (<i>cp</i>)-based tetradentate platinum(II) complexes containing fused 6/5/6 metallocycles.
Zhang, Chengyao; Dou, Lijie; Wang, Xia; Xu, Kewei; Chen, Jianqiang; Zhan, Feng; Li, Guijie; Yang, Yun-Fang; She, Yuanbin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3256–3265; doi:10.1039/d4dt02743d

data_7717844
_publ_section_title
;
 Carbazolylpyridine (<i>cp</i>)-based tetradentate platinum(II) complexes
 containing fused 6/5/6 metallocycles.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3256
_journal_page_last               3265
_journal_paper_doi               10.1039/d4dt02743d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C45 H40.834 N4 Pt'
_chemical_formula_sum            'C45 H42 N4 Pt'
_chemical_formula_weight         833.91
_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             2024-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.7590(18)
_cell_length_b                   19.3350(9)
_cell_length_c                   12.2485(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      57.918
_cell_measurement_theta_min      3.619
_cell_volume                     9036.9(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ZJU Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38379
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.873
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    4.138
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7997.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7374
_reflns_number_total             10392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02743d2.cif
_cod_data_source_block           240830_pt_cp_1
_cod_depositor_comments
'Adding full bibliography for 7717844--7717845.cif.'
_cod_database_code               7717844
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C45 \\sim C42-C45A
 with sigma of 0.02
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 C42-C44 \\sim C42-C44A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C42 \\sim C45 \\sim C43 \\sim C44 \\sim C45A \\sim C43A \\sim C44A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C45A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C19(H19), C29(H29), C37(H37), C27(H27), C22(H22), C20(H20),
 C23(H23), C4(H4), C1(H1), C34(H34), C7(H7), C10(H10), C3(H3), C36(H36), C2(H2),
  C8(H8), C9(H9)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C43A(H43D,H43E,H43F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'