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_7044392
_publ_section_title
;
 New \s-Phases in the Nb-X-Ga and Nb-X-Al Systems (X = Ru, Rh, Pd, Ir, Pt,
 and Au)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02955A
_journal_year                    2017
_chemical_formula_sum            'Ga1.5 Ir Nb5'
_chemical_formula_weight         761.33
_chemical_name_common            'Sigma Phase'
_chemical_name_systematic        Nb20Ir4Ga6
_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                   9.8366(14)
_cell_length_b                   9.8366(14)
_cell_length_c                   5.1124(7)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.06
_cell_measurement_theta_min      4.49
_cell_volume                     494.67(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_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  0.0927
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.179
_diffrn_reflns_theta_min         2.929
_exptl_absorpt_coefficient_mu    45.808
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2547
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    10.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.039
_refine_diff_density_max         3.341
_refine_diff_density_min         -4.466
_refine_diff_density_rms         0.784
_refine_ls_extinction_coef       0.00022(5)
_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   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0075P)^2^+3.6063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                516
_reflns_number_total             726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02955a1.cif
_cod_data_source_block           mo_XG_Nb5IrGa1point5_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 'Not measured' 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        494.67(16)
_cod_original_formula_sum        'Ga1.50 Ir Nb5'
_cod_database_code               7044392
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.268
_shelxl_version_number           2013-4
_shelx_res_checksum              6961