Easy ring expansion and contraction in Pt‒Sn bonded metallacycles
Janzen, Michael C.; Jenkins, Hilary A.; Jennings, Michael C.; Rendina, Louis M.; Puddephatt, Richard J.; Journal of the Chemical Society, Dalton Transactions  (1999) 1713–; doi:10.1039/a902991e

data_7027463
_publ_section_title
;
 Easy ring expansion and contraction in Pt--Sn bonded metallacycles
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1713
_journal_paper_doi               10.1039/a902991e
_journal_year                    1999
_chemical_formula_sum            'C30 H48 N2 O4 Pt Se2 Sn2'
_chemical_formula_weight         1091.09
_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
_cell_angle_alpha                78.8950(10)
_cell_angle_beta                 70.8620(10)
_cell_angle_gamma                86.7210(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8110(3)
_cell_length_b                   12.5192(2)
_cell_length_c                   15.0604(3)
_cell_measurement_temperature    294(2)
_cell_volume                     1889.60(7)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       '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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18905
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    6.963
_exptl_absorpt_correction_T_max  0.5432
_exptl_absorpt_correction_T_min  0.3030
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.739
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00015(15)
_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_all   0.972
_refine_ls_goodness_of_fit_obs   0.949
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      0.949
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         0.632
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+2.9141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_obs         0.0621
_reflns_number_observed          5846
_reflns_number_total             6616
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902991esup1.cif
_cod_data_source_block           ptsesn
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+2.9141P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+2.9141P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027463