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_4114653
_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            'C162 H378 N102 O159 Pt3'
_chemical_formula_weight         6884.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   26.70740(10)
_cell_length_b                   26.70740(10)
_cell_length_c                   23.3649(2)
_cell_measurement_temperature    188(2)
_cell_volume                     14433.04(15)
_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_measurement_device       'Siemens Smart CCD'
_diffrn_measurement_method       'Omega w 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59563
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.854562
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             7140
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_obs          0.0957
_refine_ls_shift/esd_max         -1.879
_refine_ls_shift/esd_mean        0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+90.0523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2770
_refine_ls_wR_factor_obs         0.2523
_reflns_number_observed          5408
_reflns_number_total             7075
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja011654q_1.cif
_cod_data_source_block           MN44T
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+90.0523P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+90.0523P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14433.03(15)
_cod_database_code               4114653