Crystal structure of praseodymium dimolybdenum disilicide carbide, PrMo~2~Si~2~C
Dashjav, E.; Schnelle, W.; Wagner, F. R.; Kreiner, G.; Kniep, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 267–268; doi:

data_8102954
_publ_section_title
;
Crystal structure of praseodymium dimolybdenum disilicide carbide, 
PrMo~2~Si~2~C
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              267
_journal_page_last               268
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C Mo2 Pr Si2'
_chemical_formula_sum            'C Mo2 Pr Si2'
_chemical_formula_weight         400.98
_chemical_name_common
'praseodymium dimolybdenum disilicide carbide'
_chemical_name_systematic
;
 praseodymium dimolybdenum disilicide carbide
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_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            1
_cell_length_a                   4.2139(3)
_cell_length_b                   4.2139(3)
_cell_length_c                   5.4093(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      85
_cell_measurement_theta_min      10
_cell_volume                     96.053(12)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Diamond Vers. 2.0 [4]'
_computing_structure_refinement  'SHELXL-97 [3]'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      295.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
scan:
    Number of images: 300
               Slice: 0.0000 - 240.0000
         Image width: 0.8000
            Exp time: 40.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.4100
              2theta: -25.0000
scan:
    Number of images: 70
               Slice: -38.0000 - 18.0000
         Image width: 0.8000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 5.0000
                 XTD: 42.4100
              2theta: -25.0000

;
_diffrn_measurement_device       'Rigaku AFC-7 & Mercury 70 CCD'
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0920
_diffrn_orient_matrix_UB_12      -0.1991
_diffrn_orient_matrix_UB_13      0.0902
_diffrn_orient_matrix_UB_21      -0.0049
_diffrn_orient_matrix_UB_22      -0.0998
_diffrn_orient_matrix_UB_23      -0.2151
_diffrn_orient_matrix_UB_31      0.1704
_diffrn_orient_matrix_UB_32      0.0636
_diffrn_orient_matrix_UB_33      -0.0334
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            813
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         3.77
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    19.293
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  CrystalClear (Rigaku Corp., 2000)
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    6.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             177
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.419
_refine_diff_density_min         -2.409
_refine_diff_density_rms         0.420
_refine_ls_extinction_coef       0.66(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   1.339
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0212P)^2^+0.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                130
_reflns_number_total             131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409892.cff
_cod_data_source_block           prmo2si2c
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        96.053(11)
_cod_original_sg_symbol_Hall     '-P4 2'
_cod_original_sg_symbol_H-M      'P4/m m m'
_cod_database_code               8102954