Synthesis and Structural/Physical Properties of U3Fe2Ge7: A Single-Crystal Study.
Henriques, Margarida S.; Gorbunov, Denis I.; Waerenborgh, João C; Pasturel, Mathieu; Andreev, Alexander V.; Dušek, Michal; Skourski, Yurii; Havela, Ladislav; Gonçalves, António P; Inorganic chemistry 54 (2015) 9646–9655; doi:10.1021/acs.inorgchem.5b01736

data_4344110
_publ_section_title
;
 Synthesis and Structural/Physical Properties of U3Fe2Ge7: A
 Single-Crystal Study.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9646
_journal_page_last               9655
_journal_paper_doi               10.1021/acs.inorgchem.5b01736
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Fe2 Ge7 U3'
_chemical_formula_sum            'Fe2 Ge7 U3'
_chemical_formula_weight         1333.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1666(4)
_cell_length_b                   24.982(2)
_cell_length_c                   4.1557(3)
_cell_measurement_reflns_used    2083
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      3.21
_cell_volume                     432.57(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_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  0.077
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3811
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010).
;
_diffrn_reflns_theta_full        28.9
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    83.011
_exptl_absorpt_correction_T_max  0.0603
_exptl_absorpt_correction_T_min  0.0131
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    10.2412
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.068
_refine_diff_density_max         3.99
_refine_diff_density_min         -3.33
_refine_ls_extinction_coef       510(80)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.79
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_number_constraints    0
_refine_ls_number_parameters     14
_refine_ls_number_reflns         370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0362
_refine_ls_shift/su_mean         0.0218
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                343
_reflns_number_total             370
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5b01736_si_001.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
/usr/data/users/saulius/crontab/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 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344110.cif.
;
_cod_original_sg_symbol_Hall     '-C -2x;-2y;-2z'
_cod_database_code               4344110