Photo-induced self-assembly of Pt(ii)-linked rings and cages via the photolabilization of a Pt(ii)‒py bond
Yamashita, Ken-ichi; Sato, Kei-ichi; Kawano, Masaki; Fujita, Makoto; New Journal of Chemistry 33 (2009) 264–; doi:10.1039/b817713a

data_7051651
_publ_section_title
;
 Photo-induced self-assembly of Pt(ii)-linked rings and cages via the
 photolabilization of a Pt(ii)--py bond
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              264
_journal_paper_doi               10.1039/b817713a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C66 H123 N18 O37.5 Pt3'
_chemical_formula_weight         2354.09
_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                92.901(2)
_cell_angle_beta                 94.205(2)
_cell_angle_gamma                100.971(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8836(18)
_cell_length_b                   18.679(3)
_cell_length_c                   19.283(3)
_cell_measurement_reflns_used    8534
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.226
_cell_volume                     4885.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  focusing_mirror
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56156
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    4.372
_exptl_absorpt_correction_T_max  0.6689
_exptl_absorpt_correction_T_min  0.5413
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.041
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1403
_refine_ls_number_reflns         22988
_refine_ls_number_restraints     780
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+19.7036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                19664
_reflns_number_total             22988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817713a.txt
_cod_data_source_block           PtTriangle5
_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 
;
_cod_original_cell_volume        4885.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C66 H123 N18 O37.50 Pt3'
_cod_database_code               7051651