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_4131307
_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'
_chemical_formula_sum            'C42 H24 N2 Pt'
_chemical_formula_weight         751.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/5
_cell_angle_alpha                90
_cell_angle_beta                 97.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.492(3)
_cell_length_b                   9.249(2)
_cell_length_c                   18.881(2)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3015
_cell_measurement_theta_min      2.495
_cell_volume                     3031.0(9)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'Mercury CSD 3.3 (Build RC5)'
_computing_publication_material  'Mercury CSD 3.3 (Build RC5)'
_computing_structure_refinement  'SHELXL-2016/5 (Sheldrick, 2016)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.352
_diffrn_reflns_theta_min         1.173
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    4.663
_exptl_absorpt_correction_T_max  0.7549
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.953
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         14542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+2.2772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13404
_reflns_number_total             14542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03963_si_003.cif
_cod_data_source_block           ptl2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131307
_shelx_shelxl_version_number     2016/5
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.643
_shelx_res_checksum              75197
_shelx_hkl_checksum              91255