Polymorphs with Varying Platinum(II)-Thallium(I) Interactions
Jay R. Stork; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 127 (2005) 6512–6513; doi:10.1021/ja050014a

data_4111683
_publ_section_title
;
 Polymorphs with Varying Platinum(II)-Thallium(I) Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6512
_journal_page_last               6513
_journal_paper_doi               10.1021/ja050014a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C6 H9 N6 Pt Tl'
_chemical_formula_sum            'C6 H9 N6 Pt Tl'
_chemical_formula_weight         564.65
_chemical_name_common            'Red Tl[Pt(CN)~2~(C~4~H~9~N~4~)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5045(14)
_cell_length_b                   6.1780(4)
_cell_length_c                   8.4794(6)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.61
_cell_volume                     1021.76(12)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 v.1.0-2.2 (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.06A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       \w
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13914
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.397
_exptl_absorpt_correction_T_max  0.78449
_exptl_absorpt_correction_T_min  0.00462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            'red with green metallic sheen'
_exptl_crystal_density_diffrn    3.671
_exptl_crystal_description       'plate-like needle'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.347
_refine_ls_extinction_coef       0.00045(11)
_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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0325P)^2^+7.7077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1135
_reflns_number_total             1377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja050014asi20041221_034310.cif
_cod_data_source_block           jrs85
_cod_database_code               4111683