Covalently Bonded [Pt]-Chains in BaPt: Extension of the Zintl-Klemm Concept to Anionic Transition Metals?
Andrey Karpov; Jürgen Nuss; Ulrich Wedig; Martin Jansen; Journal of the American Chemical Society 126 (2004) 14123–14128; doi:10.1021/ja0401186

data_4113101
_publ_section_title
;
 Covalently Bonded [Pt]-Chains in BaPt: Extension of the Zintl-Klemm
 Concept to Anionic Transition Metals?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14123
_journal_page_last               14128
_journal_paper_doi               10.1021/ja0401186
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'Ba Pt'
_chemical_formula_sum            'Ba Pt'
_chemical_formula_weight         332.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.057(2)
_cell_length_b                   5.057(2)
_cell_length_c                   5.420(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.35
_cell_measurement_theta_min      9.27
_cell_volume                     120.04(9)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       'omega scan'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1324
_diffrn_reflns_theta_full        30.73
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    74.063
_exptl_absorpt_correction_T_max  0.0664
_exptl_absorpt_correction_T_min  0.0408
_exptl_absorpt_correction_type   'semi empirical'
_exptl_absorpt_process_details
; 
 semi empirical absorption correction with SADABS,
 G. M. Sheldrick, Bruker AXS, Inc. Madison, WI (1998). 
;
_exptl_crystal_colour            (metallic)(dark)(black)
_exptl_crystal_density_diffrn    9.198
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.417
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         93
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+3.1013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                88
_reflns_number_total             93
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0401186.cif
_cod_data_source_block           BaPt
_cod_original_cell_volume        120.03(10)
_cod_original_sg_symbol_Hall     -P_6c_2c
_cod_database_code               4113101