Homoatomic Clustering in T4Ga5 (T = Ta, Nb, Ta/Mo): A Story of Reluctant Intermetallics Crystallizing in a New Binary Structure Type.
Fredrickson, Rie T.; Kilduff, Brandon J.; Fredrickson, Daniel C.; Inorganic chemistry 54 (2015) 821–831; doi:10.1021/ic501966v

data_4341201
_publ_section_title
;
 Homoatomic Clustering in T4Ga5 (T = Ta, Nb, Ta/Mo): A Story of Reluctant
 Intermetallics Crystallizing in a New Binary Structure Type.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              821
_journal_page_last               831
_journal_paper_doi               10.1021/ic501966v
_journal_volume                  54
_journal_year                    2015
_chemical_formula_analytical     'Ga5 Nb4'
_chemical_formula_iupac          'Ga5 Nb4'
_chemical_formula_structural     'Ga5 Nb4'
_chemical_formula_sum            'Ga5 Nb4'
_chemical_formula_weight         720.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.817(4)
_cell_length_b                   11.817(4)
_cell_length_c                   17.108(10)
_cell_measurement_reflns_used    6624
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.4728
_cell_measurement_theta_min      2.3864
_cell_volume                     2389.0(18)
_computing_cell_refinement       'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Ver. 2013.2-0 (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_molecular_graphics
; Brandenburg, K. & Putz, H. (2005). <i>DIAMOND</i> Version 3. Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.
;
_computing_structure_refinement
; Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.
;
_computing_structure_solution
; Charge Flipping methods. Palatinus, L. & Chapuis, G. (2007). <i>J. Appl.
 Cryst.</i><b>40</b>, 786--790.
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45532
_diffrn_reflns_theta_full        32.06
_diffrn_reflns_theta_max         32.06
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             3
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    29.415
_exptl_absorpt_correction_T_max  0.5121
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    8.0072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.07
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_number_constraints    0
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.0098
_refine_ls_shift/su_mean         0.0018
_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          0.0386
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                1779
_reflns_number_total             2273
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic501966v_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341200--4341202.cif.
;
_cod_database_code               4341201