Crystal structure of niobium chromium nickel, Nb(Cr~1-x~Ni~x~)~2~ (x = 0.49)
Grüner, D.; Ormeci, A.; Kreiner, G.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 269–270; doi:

data_8102956
_publ_section_title
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Crystal structure of niobium chromium nickel, Nb(Cr~1-x~Ni~x~)~2~ (x = 0.49)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              269
_journal_page_last               270
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'Cr1.02 Nb Ni0.98'
_chemical_formula_structural     Nb(Cr~0.51~Ni~0.49~)~2~
_chemical_formula_sum            'Cr1.02 Nb Ni0.98'
_chemical_formula_weight         203.55
_chemical_name_common            'niobium chromium nickel'
_chemical_name_systematic
;
niobium chromium nickel
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   4.8692(5)
_cell_length_b                   4.8692(5)
_cell_length_c                   7.9628(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      10
_cell_volume                     163.50(3)
_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 [3]'
_computing_structure_refinement  'SHELXL-97 [2]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 5.0000
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details
;
scan:
 Number of images: 1
            Slice: 0.0000 - 3.0000
      Image width: 3.0000
         Exp time: 540.0000
    Rotation axis: omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 1
            Slice: 45.0000 - 48.0000
      Image width: 3.0000
         Exp time: 540.0000
    Rotation axis: omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 1
            Slice: 90.0000 - 93.0000
      Image width: 3.0000
         Exp time: 540.0000
    Rotation axis: omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 1
            Slice: 135.0000 - 138.0000
      Image width: 3.0000
         Exp time: 540.0000
    Rotation axis: omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 1
            Slice: 180.0000 - 183.0000
      Image width: 3.0000
         Exp time: 540.0000
    Rotation axis: omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 40
            Slice: 60.0000 - 180.0000
      Image width: 3.0000
         Exp time: 1080.0000
    Rotation axis: omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 40
            Slice: 60.0000 - 180.0000
      Image width: 3.0000
         Exp time: 1080.0000
    Rotation axis: omega
            Omega: 0.0000
              Chi: 35.0000
              Phi: 90.0000
              XTD: 127.4000
           2theta: 0.0000

;
_diffrn_measurement_device       'Rigaku R-AXIS RAPID'
_diffrn_measurement_device_details 'Eulerian 3-circle'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0667
_diffrn_orient_matrix_UB_12      0.1327
_diffrn_orient_matrix_UB_13      0.1847
_diffrn_orient_matrix_UB_21      0.0605
_diffrn_orient_matrix_UB_22      0.2268
_diffrn_orient_matrix_UB_23      -0.0327
_diffrn_orient_matrix_UB_31      -0.1192
_diffrn_orient_matrix_UB_32      0.0344
_diffrn_orient_matrix_UB_33      0.0183
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5023
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         71.82
_diffrn_reflns_theta_min         4.83
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    24.123
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrystalClear (Rigaku Corp., 2000)
;
_exptl_crystal_colour            'metallic light silver'
_exptl_crystal_density_diffrn    8.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.366
_refine_diff_density_min         -3.046
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0246P)^2^+1.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                522
_reflns_number_total             560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409895.cff
_cod_data_source_block           dg_0233a_final
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               8102956