Crystal structure and electronic properties of the new compounds U3Co12−xX4 with X=Si, Ge
Soudé, A.; Tougait, O.; Pasturel, M.; Kaczorowski, D.; Noël, H.; Journal of Solid State Chemistry 183 (2010) 1180–1185; doi:10.1016/j.jssc.2010.03.015

data_1563621
_publ_section_title
;
 Crystal structure and electronic properties of the new compounds
 U3Co12&#x2212;xX4 with X=Si, Ge
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1180
_journal_page_last               1185
_journal_paper_doi               10.1016/j.jssc.2010.03.015
_journal_volume                  183
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Co12 Si4 U3'
_chemical_formula_sum            'Co24 Si8 U6'
_chemical_formula_weight         3067.22
_chemical_name_common            U3Co12-xSi4
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            1
_cell_length_a                   8.130(5)
_cell_length_b                   8.130(5)
_cell_length_c                   8.537(5)
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.106
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     488.7(5)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.852167E-1
_diffrn_orient_matrix_UB_12      0.850601E-1
_diffrn_orient_matrix_UB_13      0.845463E-1
_diffrn_orient_matrix_UB_21      -0.955472E-1
_diffrn_orient_matrix_UB_22      0.391241E-1
_diffrn_orient_matrix_UB_23      0.259058E-1
_diffrn_orient_matrix_UB_31      -0.615967E-1
_diffrn_orient_matrix_UB_32      -0.106862
_diffrn_orient_matrix_UB_33      0.767822E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15851
_diffrn_reflns_theta_full        41.99
_diffrn_reflns_theta_max         41.99
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    69.683
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.0327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.177
_refine_diff_density_min         -2.737
_refine_diff_density_rms         0.593
_refine_ls_extinction_coef       0.0018(3)
_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   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+7.1357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                602
_reflns_number_total             687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1180.cif
_cod_data_source_block           u3co12si4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               1563621