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_4332094
_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            'Al45 Co19 Si10'
_chemical_formula_weight         2614.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 123.583(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.991(2)
_cell_length_b                   19.143(2)
_cell_length_c                   12.8137(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4085.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21558
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    8.773
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'chunky crystal'
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.000154(11)
_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   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0309P)^2^+21.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3834
_reflns_number_total             4644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052165ksup2.cif
_cod_data_source_block           1xw123c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4085.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4332094