Self-Assembly of Rectangles and Prisms via a Molecular "Clip"
Duckhyun Kim; Jong Hyub Paek; Moo-Jin Jun; Jin Yong Lee; Sang Ook Kang; Jaejung Ko; Inorganic Chemistry 44 (2005) 7886–7894; doi:10.1021/ic0508369

data_4309859
_publ_section_title
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Self-Assembly of Rectangles and Prisms via a Molecular "Clip"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7886
_journal_page_last               7894
_journal_paper_doi               10.1021/ic0508369
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C138 H230 N10 O24 P8 Pt4'
_chemical_formula_weight         3441.44
_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                73.179(3)
_cell_angle_beta                 71.998(3)
_cell_angle_gamma                80.578(3)
_cell_formula_units_Z            1
_cell_length_a                   13.979(3)
_cell_length_b                   17.444(3)
_cell_length_c                   18.672(3)
_cell_measurement_reflns_used    5598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.130
_cell_measurement_theta_min      2.372
_cell_volume                     4131.2(13)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            51729
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  0.54275
_exptl_absorpt_correction_T_min  0.3479
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.174
_refine_diff_density_max         2.638
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.0053(4)
_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   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         20466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.2091
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2789
_reflns_number_gt                7868
_reflns_number_total             20466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508369si20050524_092617.cif
_cod_data_source_block           kor334
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_cell_volume        4131.0(13)
_cod_database_code               4309859