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_4125000
_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 Br2 P4 Pt2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C50.5 H79 Br2 Cl P4 Pt2'
_chemical_formula_weight         1395.46
_chemical_name_common            pjs257
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2131(7)
_cell_length_b                   10.9141(3)
_cell_length_c                   24.0009(7)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.9247
_cell_measurement_theta_min      2.3970
_cell_volume                     5530.4(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
'Bruker Instrument Service 2014.9.0.0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/9 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            116612
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'fine-focus tube'
_diffrn_source_type              'Siemans KFFMO2K-90'
_exptl_absorpt_coefficient_mu    6.694
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.20
_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    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.266
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         13189
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+24.4330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                11260
_reflns_number_total             13189
_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_original_formula_sum        'C50.50 H79 Br2 Cl P4 Pt2'
_cod_database_code               4125000
_shelx_res_checksum              17529
_shelx_hkl_checksum              43788