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

data_4331534
_publ_section_title
;
 Self-Assembly of Rectangles and Prisms via a Molecular "Clip"
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   22
_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            'C66 H103 N3 O6 P4 Pt2'
_chemical_formula_weight         1548.57
_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                85.828(3)
_cell_angle_beta                 76.420(3)
_cell_angle_gamma                76.017(3)
_cell_formula_units_Z            6
_cell_length_a                   14.922(2)
_cell_length_b                   27.176(4)
_cell_length_c                   28.000(4)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.673
_cell_measurement_theta_min      0.213
_cell_volume                     10709(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.2430
_diffrn_reflns_av_sigmaI/netI    0.3569
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            134907
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  0.6174
_exptl_absorpt_correction_T_min  0.3788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            cololress
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.119
_refine_diff_density_max         4.286
_refine_diff_density_min         -2.839
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.00084(3)
_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   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         53205
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.2720
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                16374
_reflns_number_total             53205
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4309860
_cod_data_source_file            ic0508369sup2.cif
_cod_data_source_block           kor262
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        10708(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331534