A neutral Pt(3) stack unsupported by any bridging ligand.
Holland, Lars; Shen, Wei-Zheng; von Grebe, Philipp; Sanz Miguel, Pablo J.; Pichierri, Fabio; Springer, Andreas; Schalley, Christoph A.; Lippert, Bernhard; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5159–5161; doi:10.1039/c0dt01408g

data_7015256
_publ_section_title
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 A neutral Pt(3) stack unsupported by any bridging ligand.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5159
_journal_page_last               5161
_journal_paper_doi               10.1039/c0dt01408g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H12 N6 Pt'
_chemical_formula_sum            'C16 H12 N6 Pt'
_chemical_formula_weight         483.41
_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_date             2010-07-30T15:00:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.019(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.7035(3)
_cell_length_b                   13.2662(5)
_cell_length_c                   16.4753(5)
_cell_measurement_reflns_used    6134
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2324
_cell_measurement_theta_min      1.981
_cell_volume                     2094.62(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13174
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    10.057
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                3582
_reflns_number_total             4842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01408g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015256