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_7044053
_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
'cis-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                99.8730(10)
_cell_angle_beta                 111.3480(10)
_cell_angle_gamma                98.6360(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2805(5)
_cell_length_b                   10.3894(10)
_cell_length_c                   10.8179(6)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.746
_cell_measurement_theta_min      2.186
_cell_volume                     1031.38(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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_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  0.0237
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21932
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        31.000
_diffrn_reflns_theta_max         32.352
_diffrn_reflns_theta_min         2.045
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    6.826
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Slow diffusion of hexane into dichloromethane solutions'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.440
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0225P)^2^+0.0755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6314
_reflns_number_total             6906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02323e2.cif
_cod_data_source_block           cisPt1
_cod_database_code               7044053
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.199
_shelx_estimated_absorpt_t_max   0.427
_shelx_res_checksum              92581