Structurally Complex Cobalt Intermetallics Grown from Liquid Aluminum: Co19Al45Si10-x(x= 0.13) and Co5Al14Si2
Wu, Xiuni; Latturner, Susan; Kanatzidis, Mercouri G.; Inorganic Chemistry 45 (2006) 5358–5366; doi:10.1021/ic052165k

data_4332093
_publ_section_title
;
 Structurally Complex Cobalt Intermetallics Grown from Liquid
 Aluminum:&#x00A0; Co19Al45Si10-x(x= 0.13) and Co5Al14Si2
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5358
_journal_page_last               5366
_journal_paper_doi               10.1021/ic052165k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Al14 Co5 Si2'
_chemical_formula_weight         728.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8948(19)
_cell_length_b                   23.039(3)
_cell_length_c                   7.3397(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2349.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24268
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    8.130
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate crystal'
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.007
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+14.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2504
_reflns_number_total             2789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052165ksup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2349.6(6)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4332093