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_4114654
_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            'C224 H462 N132 O171 Pt4'
_chemical_formula_weight         8521.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.75600(10)
_cell_length_b                   26.4620(2)
_cell_length_c                   43.2486(5)
_cell_measurement_temperature    188(2)
_cell_volume                     17978.1(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            73705
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.671
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             8820
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4774
_refine_ls_number_reflns         46946
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          1.223
_refine_ls_shift/su_mean         0.107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+209.7402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                37414
_reflns_number_total             46946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011654q_2.cif
_cod_data_source_block           MN43S
_cod_database_code               4114654