Coordination-Driven Self-Assembly of Predesigned Supramolecular Triangles
Yury K. Kryschenko; S. Russell Seidel; Atta M. Arif; Peter J. Stang; Journal of the American Chemical Society 125 (2003) 5193–5198; doi:10.1021/ja030018k

data_4113686
_publ_section_title
;
 Coordination-Driven Self-Assembly of Predesigned Supramolecular Triangles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5193
_journal_page_last               5198
_journal_paper_doi               10.1021/ja030018k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C38.75 H69.5 Cl1.5 N2 O6 P4 Pt2'
_chemical_formula_weight         1226.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.4139(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.27870(10)
_cell_length_b                   29.8874(4)
_cell_length_c                   18.4486(3)
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     4955.06(12)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17123
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    5.891
_exptl_absorpt_correction_T_max  0.4169
_exptl_absorpt_correction_T_min  0.2016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             2422
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00083(8)
_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   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         10626
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+10.9216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                8200
_reflns_number_total             10626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja030018k_1.cif
_cod_data_source_block           3_manuscript_number_JA030018K
_cod_original_cell_volume        4955.05(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C38.75 H69.50 Cl1.50 N2 O6 P4 Pt2'
_cod_database_code               4113686