Redetermination of MoPt~3~Si~4~ from single-crystal data
Knittel, Stephane; Francois, Michel; Steinmetz, Jean; Vilasi, Michel; Acta Crystallographica Section E 67 (2011) i20–; doi:10.1107/S1600536810054425

data_2229037
_publ_section_title
;
 Redetermination of MoPt~3~Si~4~ from single-crystal data
;
_journal_coeditor_code           FI2101
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i20
_journal_paper_doi               10.1107/S1600536810054425
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Mo Pt3 Si4'
_chemical_formula_moiety         'Mo Pt3 Si4'
_chemical_formula_sum            'Mo Pt3 Si4'
_chemical_formula_weight         793.57
_chemical_melting_point          1503
_chemical_name_common            'Molybdenum platinum silicide'
_chemical_name_systematic
;
Molybdenum triplatinum tetrasilicide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5121(2)
_cell_length_b                   3.49510(10)
_cell_length_c                   24.3078(7)
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      33.68
_cell_measurement_theta_min      3.352
_cell_volume                     468.30(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII QUAZAR CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ImuS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9779
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    92.796
_exptl_absorpt_correction_T_max  0.1739
_exptl_absorpt_correction_T_min  0.0314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_density_diffrn    11.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.161
_refine_diff_density_min         -3.810
_refine_ls_extinction_coef       0.00129(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.409
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0069P)^2^+14.4673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                955
_reflns_number_total             1060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2101.cif
_cod_data_source_block           I
_cod_database_code               2229037
_cod_database_fobs_code          2229037