Uranium cobalt tetraaluminide, UCoAl~4~
Stêpieň-Damm, J.; Tougait, O.; Zaremba, V.I.; Noël, H.; Troc,̆ R.; Acta Crystallographica, Section C 60 (2004) i7–i8; doi:10.1107/S0108270103027252

data_2013739
_publ_section_title
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Uranium cobalt tetraaluminide, UCoAl~4~
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_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270103027252
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'U Co Al4'
_chemical_formula_moiety         'Al4 Co U'
_chemical_formula_sum            'Al4 Co U'
_chemical_formula_weight         404.88
_chemical_name_common            'uranium cobalt tetraaluminide'
_chemical_name_systematic        'uranium cobalt tetraaluminide'
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.1610(10)
_cell_length_b                   9.1610(10)
_cell_length_c                   4.1140(10)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.0
_cell_measurement_theta_min      4.45
_cell_volume                     299.01(9)
_computing_cell_refinement       CrysAlisCCD
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         46.13
_diffrn_reflns_theta_min         4.45
_exptl_absorpt_coefficient_mu    45.376
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'SHELXL70 in CrysAlis; Oxford Diffraction, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.42
_refine_diff_density_min         -1.91
_refine_ls_abs_structure_details 'Flack (1983),  561 Friedel pairs'
_refine_ls_abs_structure_Flack   0.046(7)
_refine_ls_extinction_coef       0.0154(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0168P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.037
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                949
_reflns_number_total             1001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1029.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2013739