Designed Self-Assembly of Molecular Necklaces
Ki-Min Park; Soo-Young Kim; Jungseok Heo; Dongmok Whang; Shigeru Sakamoto; Kentaro Yamaguchi; Kimoon Kim; Journal of the American Chemical Society 124 (2002) 2140–2147; doi:10.1021/ja011654q

data_4114655
_publ_section_title
;
 Designed Self-Assembly of Molecular Necklaces
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2140
_journal_page_last               2147
_journal_paper_doi               10.1021/ja011654q
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C201 H380 N126 O154 Pt3'
_chemical_formula_weight         7611.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.657(17)
_cell_angle_beta                 83.39(3)
_cell_angle_gamma                88.67(5)
_cell_formula_units_Z            2
_cell_length_a                   15.692(6)
_cell_length_b                   22.449(9)
_cell_length_c                   46.706(18)
_cell_measurement_temperature    188(2)
_cell_volume                     15966(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker 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      188(2)
_diffrn_measured_fraction_theta_full 0.545
_diffrn_measured_fraction_theta_max 0.545
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1846
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            27677
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       needle
_exptl_crystal_F_000             7868
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .50
_refine_diff_density_max         4.264
_refine_diff_density_min         -4.052
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4294
_refine_ls_number_reflns         27677
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.3266
_refine_ls_R_factor_gt           0.2252
_refine_ls_shift/su_max          2.813
_refine_ls_shift/su_mean         0.508
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+2658.6345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4277
_refine_ls_wR_factor_ref         0.5035
_reflns_number_gt                15633
_reflns_number_total             27677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011654q_3.cif
_cod_data_source_block           MN54T
_cod_database_code               4114655