Geometry Directed Self-Selection in the Coordination-Driven Self-Assembly of Irregular Supramolecular Polygons
Yao-Rong Zheng; Brian H Northrop; Hai-Bo Yang; Liang Zhao; Peter J. Stang; Journal of Organic Chemistry 74 (2009) 3554–3557; doi:10.1021/jo9002932

data_4024508
_publ_section_title
;
Geometry Directed Self-Selection in the Coordination-Driven Self-Assembly
of Irregular Supramolecular Polygons
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3554
_journal_page_last               3557
_journal_paper_doi               10.1021/jo9002932
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C100 H152 N4 P8 Pt4,4(N O3),10(C H2 Cl2)'
_chemical_formula_sum            'C110 H172 Cl20 N8 O12 P8 Pt4'
_chemical_formula_weight         3535.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.1129(7)
_cell_angle_beta                 86.5602(7)
_cell_angle_gamma                79.1068(6)
_cell_formula_units_Z            1
_cell_length_a                   10.74550(10)
_cell_length_b                   18.3338(2)
_cell_length_c                   19.2355(2)
_cell_measurement_reflns_used    86018
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3640.55(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31148
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.339
_exptl_absorpt_correction_T_max  0.5089
_exptl_absorpt_correction_T_min  0.3560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.728
_refine_diff_density_min         -2.091
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         16626
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+24.6251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                12894
_reflns_number_total             16626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9002932_si_002.cif
_cod_data_source_block           pjs242
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024508