Stereospecific Intramolecular S→Pt Transmethylation from 8-(Methylthio)quinoline to Coordinated PtMe2: Formation ofsyn-[fac-PtIVMe3(μ-8-quinolinethiolato)]2with Stacked Quinoline Rings
Ye, Shengfa; Kaim, Wolfgang; Niemeyer, Mark; Hosmane, Narayan S.; Organometallics 24 (2005) 794–; doi:10.1021/om049247l

data_4075738
_publ_section_title
;
 Stereospecific Intramolecular S\\rightarrow Pt Transmethylation from
 8-(Methylthio)quinoline to Coordinated PtMe2:&#x00A0; Formation
 ofsyn-[fac-PtIVMe3(\m-8-quinolinethiolato)]2with Stacked Quinoline Rings
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              794
_journal_paper_doi               10.1021/om049247l
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C24 H30 N2 Pt2 S2'
_chemical_formula_weight         800.80
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.750(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7319(19)
_cell_length_b                   16.430(2)
_cell_length_c                   15.533(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2466.4(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6284
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    11.514
_exptl_absorpt_correction_T_max  0.3922
_exptl_absorpt_correction_T_min  0.1609
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.402
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+17.4681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                4448
_reflns_number_total             5948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049247lsi20041004_091545.cif
_cod_data_source_block           PtMe3(tq)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2466.5(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4075738