Crystal structure of niobium aluminium cobalt, Nb(Al0.62Co0.38)2
Alexander Kerkau; Guido Kreiner; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 621–; doi:

data_8103058
_publ_section_title
;
 Crystal structure of niobium aluminium cobalt, Nb(Al0.62Co0.38)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              621
_journal_volume                  225
_journal_year                    2010
_chemical_formula_structural     Nb(Al~0.62~Co~0.38~)~2~
_chemical_formula_sum            'Al1.23 Co0.77 Nb'
_chemical_formula_weight         171.5
_chemical_name_common            'niobium aluminium cobalt'
_chemical_name_systematic
; 
niobium aluminium cobalt
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.99350(10)
_cell_length_b                   4.99350(10)
_cell_length_c                   8.0713(2)
_cell_measurement_temperature    293
_cell_volume                     174.295(7)
_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. 3.0 [2]'
_computing_structure_refinement  'Jana2006 Version : 01/04/2010 [1]'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_monochromator  unknown
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56088
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3367
_diffrn_reflns_theta_full        42.3
_diffrn_reflns_theta_max         42.3
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    25.145
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku Corp., 2000)
;
_exptl_crystal_density_diffrn    6.5325
_exptl_crystal_F_000             311
_refine_diff_density_max         3.22
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.58
_refine_ls_goodness_of_fit_ref   1.51
_refine_ls_number_constraints    6
_refine_ls_number_parameters     12
_refine_ls_number_reflns         521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                453
_reflns_number_total             521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            710054.cff
_cod_data_source_block           (I)
_cod_original_formula_sum        'Al1.23 Co0.77 Nb1'
_cod_database_code               8103058