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_4111682
_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_sum            'C6 H9 N6 Pt Tl'
_chemical_formula_weight         564.65
_chemical_name_common            'Yellow Tl[Pt(CN)~2~(C~4~H~9~N~4~)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.815(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1369(12)
_cell_length_b                   7.1216(10)
_cell_length_c                   16.715(2)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.95
_cell_volume                     1051.5(2)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14100
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.566
_exptl_absorpt_correction_T_max  0.15904
_exptl_absorpt_correction_T_min  0.01756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    3.567
_exptl_crystal_description       yellow
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0187P)^2^+1.9234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                2128
_reflns_number_total             2613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja050014asi20041221_034232.cif
_cod_data_source_block           jrs76
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4111682