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_4131308
_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         'C25 H22 Cl N Pt S, C H Cl3'
_chemical_formula_sum            'C26 H23 Cl4 N Pt S'
_chemical_formula_weight         718.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/5
_cell_angle_alpha                90
_cell_angle_beta                 92.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.566(2)
_cell_length_b                   20.775(3)
_cell_length_c                   17.105(2)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7815
_cell_measurement_theta_min      2.262
_cell_volume                     2687.0(9)
_computing_cell_refinement       'SAINT V8.18C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.18C'
_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 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            147537
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.927
_diffrn_reflns_theta_min         1.217
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.6469
_exptl_absorpt_correction_T_min  0.4303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.480
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         13101
_refine_ls_number_restraints     927
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+3.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11941
_reflns_number_total             13101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03963_si_002.cif
_cod_data_source_block           PtLClSEt2
_cod_original_cell_volume        2686.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131308
_shelx_shelxl_version_number     2016/5
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.654
_shelx_res_checksum              39966
_shelx_hkl_checksum              46891