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_4321938
_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 S2 Sn2'
_chemical_formula_weight         1103.45
_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                 92.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3050(10)
_cell_length_b                   16.6670(10)
_cell_length_c                   20.999(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.0
_cell_volume                     4302.3(6)
_computing_cell_refinement       'Siemens XSCANS Ver. 2.1'
_computing_data_collection       'Siemens XSCANS Ver. 2.1'
_computing_data_reduction        'Siemens XSCANS Ver. 2.1'
_computing_molecular_graphics    'Siemens SHELXTL Ver. 5.0'
_computing_publication_material  'Siemens SHELXTL Ver. 5.0'
_computing_structure_refinement  'Siemens SHELXTL Ver. 5.0'
_computing_structure_solution    'Siemens SHELXTL Ver. 5.0'
_diffrn_ambient_temperature      293(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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10112
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        3.93
_diffrn_standards_interval_count 297
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.524
_exptl_absorpt_correction_T_max  0.13295
_exptl_absorpt_correction_T_min  0.08118
_exptl_absorpt_correction_type   'empirical, psi-scan method'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      1.72(5)
_exptl_crystal_density_method    floatation
_exptl_crystal_description       'along rod cut into a cube'
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.004
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+10.4782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0811
_reflns_number_observed          4449
_reflns_number_total             5964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980862p_2.cif
_cod_data_source_block           lou4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+10.4782P] 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^)+(0.0302P)^2^+10.4782P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321938