An organometallic polyrotaxane and a new type of polyrotaxane architecture
Fraser, Christopher S. A.; Jennings, Michael C.; Puddephatt, Richard J.; Chemical Communications  (2001) 1310–; doi:10.1039/b103967a

data_7115003
_publ_section_title
;
 An organometallic polyrotaxane and a new type of polyrotaxane
 architecture
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1310
_journal_paper_doi               10.1039/b103967a
_journal_year                    2001
_chemical_formula_sum            'C117 H153.5 F21 N12 O11 P3.5 Pt3'
_chemical_formula_weight         2996.68
_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                103.3350(10)
_cell_angle_beta                 97.7860(10)
_cell_angle_gamma                118.2210(10)
_cell_formula_units_Z            2
_cell_length_a                   18.9270(4)
_cell_length_b                   19.1763(4)
_cell_length_c                   21.8457(5)
_cell_measurement_temperature    200(2)
_cell_volume                     6515.6(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega 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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63523
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.3630
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3006
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.944
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         29111
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          1.350
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                19331
_reflns_number_total             29111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103967a.txt
_cod_data_source_block           00208
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6515.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C117 H153.50 F21 N12 O11 P3.50 Pt3'
_cod_database_code               7115003