Cyclometalated Pt(II) complex with bidentate Schiff-base ligand displaying unexpected cis/trans isomery: synthesis, structures and electronic properties.
Poma, Alessandro; Forni, Alessandra; Baldoli, Clara; Mussini, Patrizia Romana; Bossi, Alberto; Dalton Trans.  (2017) –; doi:10.1039/C7DT02323E

data_7044054
_publ_section_title
;
 Cyclometalated Pt(II) complex with bidentate Schiff-base ligand
 displaying unexpected cis/trans isomery: synthesis, structures and
 electronic properties.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02323E
_journal_year                    2017
_chemical_formula_moiety         'C26 H19 N3 O Pt'
_chemical_formula_sum            'C26 H19 N3 O Pt'
_chemical_formula_weight         584.53
_chemical_name_systematic
'trans-Platinum, [1-[(phenylimino-kN)methyl]-2-naphthalenolato-kO][2-(1-pirazolyl-kN)]phenyl-kC]-'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.023(2)
_cell_angle_beta                 90.698(2)
_cell_angle_gamma                90.502(2)
_cell_formula_units_Z            4
_cell_length_a                   6.0323(2)
_cell_length_b                   17.1459(6)
_cell_length_c                   20.2051(8)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.42
_cell_volume                     2035.75(13)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP III ( Burnett&Johnson, 1996)'
_computing_publication_material  'SHELXL-2014/7,PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.577
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    6.917
_exptl_absorpt_correction_T_max  0.5987
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (1997). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Slow diffusion of hexane into dichloromethane solutions'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         14680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.8978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10256
_reflns_number_total             14680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02323e2.cif
_cod_data_source_block           transPt1
_cod_database_code               7044054
_shelx_shelxl_version_number     2014/7
_solvent_exptl_crystal_recrystallization_method hexane-dichloromethane
_shelx_res_checksum              42146