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_8103046
_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            'Ge Pt Zr'
_chemical_formula_weight         358.90
_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_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                   6.6581(2)
_cell_length_b                   3.97520(10)
_cell_length_c                   7.6648(2)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1.5
_cell_volume                     202.866(10)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measurement_device       'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_detector       'IP detector'
_diffrn_radiation_monochromator  'Confocal Mirrors'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9116
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        44.96
_diffrn_reflns_theta_max         44.96
_diffrn_reflns_theta_min         4.20
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           20.0
_diffrn_source_power             1.2
_diffrn_source_voltage           60.0
_exptl_absorpt_coefficient_mu    61.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    11.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.674
_refine_diff_density_min         -4.278
_refine_diff_density_rms         0.564
_refine_ls_extinction_coef       0.0059(3)
_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   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0021P)^2^+0.2704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0305
_reflns_number_gt                1625
_reflns_number_total             1811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710038.cff
_cod_data_source_block           SA_0004a_ZrPtGe
_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               8103046