π‒π Dimerization of a mono(pyridyl‒imine) platinum(II) chelate
Salmond, Rosanne C.; Munro, Orde Q.; Acta Crystallographica Section C 68 (2012) m189–m193; doi:10.1107/S0108270112023748

data_2018540
_publ_section_title
;
 \p--\p Dimerization of a mono(pyridyl--imine) platinum(II) chelate
;
_journal_coeditor_code           FN3105
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m189
_journal_page_last               m193
_journal_paper_doi               10.1107/S0108270112023748
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pt Cl (C12 H19 N3)] B F4'
_chemical_formula_moiety         'C12 H19 Cl N3 Pt +, B F4 -'
_chemical_formula_sum            'C12 H19 B Cl F4 N3 Pt'
_chemical_formula_weight         522.65
_chemical_name_systematic
;
chlorido{2,2-dimethyl-<i>N</i>-[(<i>E</i>)-1-(pyridin-2-yl)ethylidene]propane-
1,3-diamine}platinum(II) tetrafluoridoborate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.664(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0907(16)
_cell_length_b                   11.1644(16)
_cell_length_c                   13.480(2)
_cell_measurement_reflns_used    6382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.39
_cell_volume                     1634.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.785
_exptl_absorpt_correction_T_max  0.0877
_exptl_absorpt_correction_T_min  0.0615
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
[the interpolation procedure of Dwiggins (1975) was used with some
modification]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          0.2000
_refine_diff_density_max         2.717
_refine_diff_density_min         -2.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+1.2692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                3594
_reflns_number_total             3829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018540
_cod_database_fobs_code          2018540