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_7046947
_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         'C154 H149 Cl4 N13 O13 P4 Pt4'
_chemical_formula_sum            'C154 H149 Cl4 N13 O13 P4 Pt4'
_chemical_formula_weight         3435.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 103.3760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5011(11)
_cell_length_b                   22.6547(17)
_cell_length_c                   23.2331(18)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.22
_cell_volume                     7425.4(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66584
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         0.901
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker,2000
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.290
_platon_squeeze_details
;
;
_refine_diff_density_max         1.888
_refine_diff_density_min         -2.917
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 10548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1695
_refine_ls_number_reflns         30659
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.6540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                27710
_reflns_number_total             30659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02277a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7046946--7046948.cif.'
_cod_database_code               7046947
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.395