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_4321937
_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_moiety
'[Pt(bipy-Bu^t^)Me~2~(Se~2~(SnMe~2~)~2~] Me~2~CO'
_chemical_formula_sum            'C27 H48 N2 O Pt Se2 Sn2'
_chemical_formula_weight         1007.06
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.78
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5740(10)
_cell_length_b                   13.3120(10)
_cell_length_c                   19.142(2)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.50
_cell_measurement_theta_min      12.37
_cell_volume                     3606.8(5)
_computing_cell_refinement       'XSCANS Ver. 2.1 (Siemens, 1994)'
_computing_data_collection       'XSCANS Ver. 2.1 (Siemens, 1994)'
_computing_data_reduction        'XSCANS Ver. 2.1 (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL Ver. 5.0 (Siemens, 1994)'
_computing_publication_material  'SHELXTL Ver. 5.0 (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL Ver. 5.0 (Siemens, 1994)'
_computing_structure_solution    'SHELXTL Ver. 5.0 (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w-2\q 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10169
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        12.81
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.281
_exptl_absorpt_correction_T_max  0.04710
_exptl_absorpt_correction_T_min  0.01868
_exptl_absorpt_correction_type   'empirical psi-scans (Siemens, 1994)'
_exptl_crystal_colour            'dark brownish red'
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'big rock cut'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00028(2)
_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   0.877
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         9046
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.881
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_obs          0.0324
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0708
_refine_ls_wR_factor_obs         0.0652
_reflns_number_observed          5770
_reflns_number_total             9047
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980862p_1.cif
_cod_data_source_block           janzen1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] 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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321937