Intramolecular C-H Activation Directed Self-Assembly of an Organoplatinum(II) Molecular Square
Shu-Bin Zhao; Rui-Yao Wang; Suning Wang; Journal of the American Chemical Society 129 (2007) 3092–3093; doi:10.1021/ja0702770

data_4109196
_publ_section_title
;
 Intramolecular C-H Activation Directed Self-Assembly of an
 Organoplatinum(II) Molecular Square
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3092
_journal_page_last               3093
_journal_paper_doi               10.1021/ja0702770
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C64 H56 N12 Pt4'
_chemical_formula_weight         1733.56
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 86.246(7)
_cell_angle_gamma                70.238(7)
_cell_formula_units_Z            2
_cell_length_a                   9.862(4)
_cell_length_b                   13.404(5)
_cell_length_c                   24.203(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2926(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Burker Smart'
_computing_data_reduction        'Bruker Shelxtl'
_computing_molecular_graphics    'Bruker shelxtl'
_computing_publication_material  'Bruker shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.1981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15285
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    9.584
_exptl_absorpt_correction_T_max  0.4474
_exptl_absorpt_correction_T_min  0.1611
_exptl_absorpt_correction_type   Emiprical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       Block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.639
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         10174
_refine_ls_number_restraints     24
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_refine_ls_R_factor_all          0.1191
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                4613
_reflns_number_total             10174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0702770si20070119_092125.cif
_cod_data_source_block           zs128n
_cod_original_cell_volume        2925.8(19)
_cod_database_code               4109196