Five Coordinate Platinum(II) in [Pt(bpy)(cod)(Me)][SbF6]: A Structural and Spectroscopic Study
Klein, A.; Neugebauer, M.; Krest, A.; Luning, A.; Garbe, S.; Arefyeva, N.; Schlorer, N.; Inorganics 3 (2015) 118–138; doi:10.3390/inorganics3020118

data_1556471
_publ_section_title
;
 Five Coordinate Platinum(II) in [Pt(bpy)(cod)(Me)][SbF6]: A Structural
 and Spectroscopic Study
;
_journal_name_full               Inorganics
_journal_page_first              118
_journal_page_last               138
_journal_paper_doi               10.3390/inorganics3020118
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C19 H23 F6 N2 Pt Sb'
_chemical_formula_sum            'C19 H23 F6 N2 Pt Sb'
_chemical_formula_weight         710.23
_chemical_name_common            '[Pt(bpy)(cod)(Me)][SbF6]'
_chemical_name_systematic
;
Methyl-2,2'-bipyridine-1,5-cyclooctadieneplatinum(II) hexafluoroantimonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.052(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8078(9)
_cell_length_b                   8.3564(7)
_cell_length_c                   21.0767(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2053.8(3)
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_collection       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.1258
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24266
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.418
_diffrn_reflns_theta_min         1.746
_exptl_absorpt_coefficient_mu    8.180
_exptl_absorpt_correction_T_max  0.3369
_exptl_absorpt_correction_T_min  0.0681
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         4.279
_refine_diff_density_min         -3.242
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       0.0054(4)
_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_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+62.9744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4154
_reflns_number_total             4504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            inorganics-03-00118-s002.cif
_cod_data_source_block           shelxdata_shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556471
_shelxl_version_number           2013-4
_shelx_res_checksum              23847
_shelx_hkl_checksum              67170