Synthesis of Metallacycles by Oxidative Addition of Sn-S, Sn-Se, Sn-Te, and Ge-Te Containing Precursors to Platinum(II)
Michael C. Janzen; Hilary A. Jenkins; Louis M. Rendina; Jagadese J. Vittal; Richard J. Puddephatt; Inorganic Chemistry 38 (1999) 2123–2130; doi:10.1021/ic980862p

data_4321940
_publ_section_title
;
 Synthesis of Metallacycles by Oxidative Addition of Sn-S, Sn-Se, Sn-Te,
 and Ge-Te Containing Precursors to Platinum(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2123
_journal_page_last               2130
_journal_paper_doi               10.1021/ic980862p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C44 H50 N2 Pt Sn2 Te2'
_chemical_formula_weight         1294.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.481(3)
_cell_length_b                   16.848(4)
_cell_length_c                   21.204(5)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      4.98
_cell_volume                     4455.9(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_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       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8106
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.558
_exptl_absorpt_correction_T_max  0.2984
_exptl_absorpt_correction_T_min  0.2636
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.805
_refine_diff_density_min         -2.960
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00000(6)
_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   1.066
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_obs          0.0599
_refine_ls_shift/esd_max         -0.531
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+34.3565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1721
_refine_ls_wR_factor_obs         0.1556
_reflns_number_observed          4899
_reflns_number_total             6509
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980862p_4.cif
_cod_data_source_block           h1027
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+34.3565P] 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^)+(0.0913P)^2^+34.3565P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4455.8(17)
_cod_database_code               4321940