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_4075737
_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            'C12 H15 N Pt S'
_chemical_formula_weight         400.40
_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                 104.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0481(16)
_cell_length_b                   14.164(3)
_cell_length_c                   10.821(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1192.0(4)
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3076
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    11.912
_exptl_absorpt_correction_T_max  0.3821
_exptl_absorpt_correction_T_min  0.1244
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.882
_refine_diff_density_min         -4.360
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0909P)^2^+0.1095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2402
_reflns_number_total             2883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049247lsi20041004_091545.cif
_cod_data_source_block           PtMe2(mtq)
_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        1192.1(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4075737