New σ-Phases in the Nb-X-Ga and Nb-X-Al Systems (X = Ru, Rh, Pd, Ir, Pt, and Au)
Carnicom, Elizabeth M.; Xie, Weiwei; Klimczuk, Tomasz; Cava, Robert J.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02955A

data_7044393
_publ_section_title
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 New \s-Phases in the Nb-X-Ga and Nb-X-Al Systems (X = Ru, Rh, Pd, Ir, Pt,
 and Au)
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_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02955A
_journal_year                    2017
_chemical_formula_sum            'Ga1.25 Nb5 Ru1.25'
_chemical_formula_weight         678.04
_chemical_name_common            'Sigma Phase'
_chemical_name_systematic        Nb20Ru5Ga5
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8508(10)
_cell_length_b                   9.8508(10)
_cell_length_c                   5.1201(5)
_cell_measurement_reflns_used    1404
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      37.229
_cell_measurement_theta_min      2.924
_cell_volume                     496.85(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHLEXTL'
_computing_publication_material  'Bruker SHLEXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.229
_diffrn_reflns_theta_min         2.924
_exptl_absorpt_coefficient_mu    21.294
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Bruker,xprep
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    9.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1195
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.788
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.388
_refine_ls_extinction_coef       0.00029(8)
_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   1.189
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0073P)^2^+6.4806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                575
_reflns_number_total             733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02955a1.cif
_cod_data_source_block           mo_XG_Nb5RuGa1point5_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        496.85(11)
_cod_database_code               7044393
_shelxl_version_number           2013-4
_shelx_res_checksum              91387