Crystal structures of zirconium-platinum-silicon (1:1:1), ZrPtSi, zirconium-platinum-germanium (1:1:1), ZrPtGe and titanium-platinum-silicon (1:1:1), TiPtSi
Sarah-Virginia Ackerbauer; Roman Gumeniuk; Yurii Prots; Horst Borrmann; Franz Weitzer; Andreas Leithe-Jasper; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 7–; doi:

data_8103045
_publ_section_title
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 Crystal structures of zirconium-platinum-silicon (1:1:1), ZrPtSi,
 zirconium-platinum-germanium (1:1:1), ZrPtGe and
 titanium-platinum-silicon (1:1:1), TiPtSi
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              7
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'Pt Si Zr'
_chemical_formula_weight         314.40
_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_date             2010-01-21T10:04:24-00:00
_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                   6.5970(2)
_cell_length_b                   3.90170(10)
_cell_length_c                   7.5395(2)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      100
_cell_measurement_theta_min      3
_cell_volume                     194.063(9)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'Rigaku R-AXIS SPIDER'
_diffrn_radiation_detector       'IP detector'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56088
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10004
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        61.32
_diffrn_reflns_theta_max         61.32
_diffrn_reflns_theta_min         3.24
_diffrn_source_current           20.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           60.0000
_exptl_absorpt_coefficient_mu    56.736
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    10.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.026
_refine_diff_density_max         12.218
_refine_diff_density_min         -7.826
_refine_diff_density_rms         1.703
_refine_ls_extinction_coef       0.066(2)
_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   1.297
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2768
_reflns_number_total             3158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710037.cff
_cod_data_source_block           SA_0007a_ZrPtSi
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_database_code               8103045