Self-Assembly of a Nanoscopic Platinum(II) Double Square Cage
Ghosh, Sushobhan; Batten, Stuart R.; Turner, David R.; Mukherjee, Partha Sarathi; Organometallics 26 (2007) 3252–; doi:10.1021/om0701571

data_4073188
_publ_section_title
;
 Self-Assembly of a Nanoscopic Platinum(II) Double Square Cage
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3252
_journal_paper_doi               10.1021/om0701571
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C115 H126 F27 N12 O35 P12 Pd0 Pt6 S9'
_chemical_formula_weight         4580.00
_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                 110.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.769(4)
_cell_length_b                   32.173(6)
_cell_length_c                   22.143(4)
_cell_measurement_temperature    123(2)
_cell_volume                     13897(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.763
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.1550
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25063
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_max  0.6625
_exptl_absorpt_correction_T_min  0.5666
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4430
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     937
_refine_ls_number_reflns         18548
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2912
_refine_ls_wR_factor_ref         0.3299
_reflns_number_gt                6796
_reflns_number_total             18548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701571-file001.cif
_cod_data_source_block           psm3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4073188