Chiral-at-Metal Phosphorescent Square-Planar Pt(II)-Complexes from an Achiral Organometallic Ligand.
Schulte, Thorben R.; Holstein, Julian J.; Krause, Lennard; Michel, Reent; Stalke, Dietmar; Sakuda, Eri; Umakoshi, Keisuke; Longhi, Giovanna; Abbate, Sergio; Clever, Guido H.; Journal of the American Chemical Society 139 (2017) 6863–6866; doi:10.1021/jacs.7b03963

data_4131306
_publ_section_title
;
 Chiral-at-Metal Phosphorescent Square-Planar Pt(II)-Complexes from an
 Achiral Organometallic Ligand.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6863
_journal_page_last               6866
_journal_paper_doi               10.1021/jacs.7b03963
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C42 H24 N2 Pt, C H2 Cl2'
_chemical_formula_sum            'C43 H26 Cl2 N2 Pt'
_chemical_formula_weight         836.65
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.006(4)
_cell_angle_beta                 88.203(4)
_cell_angle_gamma                79.304(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4057(12)
_cell_length_b                   11.9467(16)
_cell_length_c                   15.1002(19)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      2.38
_cell_volume                     1646.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 100'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28776
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.554
_diffrn_source_type              'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.458
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.084
_refine_diff_density_max         2.432
_refine_diff_density_min         -2.497
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0193P)^2^+8.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6326
_reflns_number_total             6701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03963_si_005.cif
_cod_data_source_block           ts275
_cod_database_code               4131306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.284
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              3350
_shelx_hkl_checksum              52409