PtPt interaction triggered tuning of circularly polarized luminescence activity in chiral dinuclear platinum(ii) complexes.
Zhang, Xiao-Peng; Wang, Li-Li; Qi, Xiao-Wei; Zhang, Da-Shuai; Yang, Qian-Ying; Shi, Zai-Feng; Lin, Qiang; Wu, Tao; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10179–10186; doi:10.1039/c8dt02277a

data_7046948
_publ_section_title
;
 PtPt interaction triggered tuning of circularly polarized luminescence
 activity in chiral dinuclear platinum(ii) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10179
_journal_page_last               10186
_journal_paper_doi               10.1039/c8dt02277a
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C74 H71 Cl11 N4 O2 P2 Pt2'
_chemical_formula_sum            'C74 H71 Cl11 N4 O2 P2 Pt2'
_chemical_formula_weight         1890.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-18 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8626(6)
_cell_length_b                   18.8915(6)
_cell_length_c                   22.3609(6)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5090
_cell_measurement_theta_min      2.4260
_cell_volume                     7545.7(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART,(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27064
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker,2000
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Flack x determined using 4004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         12938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+2.8086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                10821
_reflns_number_total             12938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02277a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7046946--7046948.cif.'
_cod_database_code               7046948
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.387
_shelx_estimated_absorpt_t_max   0.488