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_4341202
_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     'Ga4.97(13) Mo0.12(2) Ta3.92(12)'
_chemical_formula_iupac          'Ga4.964 Mo0.076 Ta3.942'
_chemical_formula_structural     'Ga4.964 Mo0.076 Ta3.942'
_chemical_formula_sum            'Ga4.964 Mo0.076 Ta3.942'
_chemical_formula_weight         1066.7
_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                   11.78000(10)
_cell_length_b                   11.78000(10)
_cell_length_c                   16.9547(2)
_cell_measurement_temperature    293
_cell_volume                     2352.78(4)
_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'
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_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_measurement_specimen_support fiber
_diffrn_radiation_collimation    'focusing mirrors'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69406
_diffrn_reflns_theta_full        33.39
_diffrn_reflns_theta_max         33.39
_diffrn_reflns_theta_min         2.11
_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    95.351
_exptl_absorpt_correction_T_max  0.4355
_exptl_absorpt_correction_T_min  0.1160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            'Metallic black'
_exptl_crystal_density_diffrn    12.0415
_exptl_crystal_description       Plate
_exptl_crystal_F_000             7118
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.44
_refine_diff_density_min         -3.12
_refine_ls_extinction_coef       149(19)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
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_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.0329
_refine_ls_shift/su_mean         0.0068
_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          0.0656
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2349
_reflns_number_total             2462
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic501966v_si_003.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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               4341202