Investigation of Mn, Fe, and Ni Incorporation in CeCo2Al8.
Treadwell, LaRico J; Watkins-Curry, Pilanda; McAlpin, Jacob D.; Rebar, Drew J.; Hebert, Jessica K.; DiTusa, John F.; Chan, Julia Y.; Inorganic chemistry 54 (2015) 963–968; doi:10.1021/ic502356t

data_4341664
_publ_section_title
;
 Investigation of Mn, Fe, and Ni Incorporation in CeCo2Al8.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              963
_journal_page_last               968
_journal_paper_doi               10.1021/ic502356t
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Al8 Ce Co1.33 Fe0.67'
_chemical_formula_sum            'Al8 Ce Co1.33 Fe0.67'
_chemical_formula_weight         470.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-27 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4820(5)
_cell_length_b                   14.401(3)
_cell_length_c                   4.029(3)
_cell_measurement_temperature    293(2)
_cell_volume                     724.2(6)
_computing_cell_refinement       'Denzo and Scalepack (Otwinski & Minor 1997)'
_computing_data_collection       'Collect (Nonius 1999)'
_computing_data_reduction        'Denzo and Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  Publcif
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2143
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    11.285
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL scalepack (Otwinski & Minor, 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.442
_refine_diff_density_min         -2.187
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.0299(9)
_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   0.973
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+3.0837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                1092
_reflns_number_total             1299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502356t_si_004.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341656--4341665.cif.
;
_cod_original_cell_volume        724.2(5)
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               4341664