Light-Emitting Superstructures with Anion Effect: Coordination-Driven Self-Assembly of Pure Tetraphenylethylene Metallacycles and Metallacages.
Yan, Xuzhou; Wang, Ming; Cook, Timothy R.; Zhang, Mingming; Saha, Manik Lal; Zhou, Zhixuan; Li, Xiaopeng; Huang, Feihe; Stang, Peter J.; Journal of the American Chemical Society 138 (2016) 4580–4588; doi:10.1021/jacs.6b00846

data_4125001
_publ_section_title
;
 Light-Emitting Superstructures with Anion Effect: Coordination-Driven
 Self-Assembly of Pure Tetraphenylethylene Metallacycles and Metallacages.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4580
_journal_page_last               4588
_journal_paper_doi               10.1021/jacs.6b00846
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C50 H78 N2 O6 P4 Pt2'
_chemical_formula_sum            'C50 H78 N2 O6 P4 Pt2'
_chemical_formula_weight         1317.20
_chemical_name_common            pjs256
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                83.595(2)
_cell_angle_beta                 83.303(2)
_cell_angle_gamma                85.177(2)
_cell_formula_units_Z            12
_cell_length_a                   24.1826(9)
_cell_length_b                   24.3191(9)
_cell_length_c                   29.0112(10)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.7981
_cell_measurement_theta_min      2.5172
_cell_volume                     16795.6(11)
_computing_data_collection
'Bruker Instrument Service 2014.9.0.0 (Bruker AXS Inc.)'
_computing_molecular_graphics
'ORTEP-3 (L. J. Farrugia, J. Appl. Cryst. (2012),45, 849-854.)'
_computing_publication_material  'APEX2 v2014.9-0 (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/9 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            738301
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.05
_diffrn_source                   'fine-focus tube'
_diffrn_source_type              'Siemans KFFMO2K-90'
_exptl_absorpt_coefficient_mu    5.151
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2014). SADABS V2014/4 BRUKER AXS Inc. Madison WI 53711 USA
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7872
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.785
_refine_diff_density_min         -2.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3493
_refine_ls_number_reflns         80065
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0171P)^2^+55.6193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                58398
_reflns_number_total             80065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00846_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4125000--4125001.cif.'
_cod_database_code               4125001
_shelx_res_checksum              21670
_shelx_hkl_checksum              71686