#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309035
loop_
_publ_author_name
'Klaus W. Richter'
'Yurii Prots'
'Yuri Grin'
_publ_contact_author_address
;
Institut für anorganische Chemie 
Universität Wien 
Währingerstr. 42
A-1090 Wien
Austria
;
_publ_contact_author_email       Klaus.Richter@univie.ac.at
_publ_contact_author_fax         43(1)427752679
_publ_contact_author_name        'Richter, Klaus W.'
_publ_contact_author_phone       43(1)427752659
_publ_section_title
;
Crystal structure, chemical bonding and phase relations of the novel compound 
Co₄Al₇₊ₓSi₂₋ₓ (0.27<=x<=1.05)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4576
_journal_page_last               4585
_journal_paper_doi               10.1021/ic0401243
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Al7.76 Co4 Si1.31'
_chemical_formula_weight         963.6
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2004-11-16T15:00:03-00:00
_audit_creation_method           'CSD2CIF created by WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 106.357(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9935(8)
_cell_length_b                   4.0098(3)
_cell_length_c                   7.6590(8)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.934
_cell_measurement_theta_min      12.878
_cell_volume                     353.43(5)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'CSD (Akselrud, 1993)'
_computing_structure_solution    'CSD (Akselrud, 1993)'
_diffrn_ambient_temperature      295.1500
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: -60.0000 - 180.0000
         Image width: 0.6000
            Exp time: 45.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 40.2200
              2theta: -25.0000
scan:
    Number of images: 95
               Slice: -38.0000 - 19.0000
         Image width: 0.6000
            Exp time: 45.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 50.0000
                 XTD: 40.2200
              2theta: -25.0000
scan:
    Number of images: 95
               Slice: -38.0000 - 19.0000
         Image width: 0.6000
            Exp time: 45.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 5.0000
                 XTD: 40.2200
              2theta: -25.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2312
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         2.77
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    10.65
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    4.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped'
_exptl_crystal_F_000             454.4
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.050
_refine_ls_extinction_coef       0.0132(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         666
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_reflns_number_gt                666
_reflns_number_total             683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0401243.cif
_cod_data_source_block           kr_0104
_cod_original_cell_volume        353.42(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Co4 Al7.76 Si1.31'
_cod_database_code               4309035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0081(3) 0.0068(3) 0.0078(3) 0 0.0031(2) 0
Co2 0.0047(3) 0.0068(3) 0.0048(3) 0 0.0018(2) 0
Al1 0.0058(6) 0.0058(6) 0.0076(6) 0 0.0004(5) 0
Al2 0.0092(6) 0.0036(5) 0.0094(6) 0 0.0055(5) 0
Al3 0.0065(6) 0.0105(6) 0.0054(6) 0 0.0003(5) 0
Al4 0.0077(15) 0.0078(9) 0.0065(13) 0 0.0030(13) 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_occupancy
_atom_site_refinement_flags
Co1 Co 0.79743(5) 0 0.13160(9) 0.0074(2) Uani 4 i 1. S
Co2 Co 0.61079(5) 0 0.28984(8) 0.0054(2) Uani 4 i 1. S
Al1 Al 0.40267(1) 0 0.0552(2) 0.0067(4) Uani 4 i 1. S
Al2 Al 0.20258(1) 0 0.1869(2) 0.0068(4) Uani 4 i 1. S
Al3 Al 0.81972(1) 0 0.4554(2) 0.0078(4) Uani 4 i 1. S
Al4 Al 0.5138(2) 0 0.5183(5) 0.0071(8) Uani 4 i 0.5 S
Si Si 0.9941(4) 0 0.266(2) 0.0063(5) Uiso 4 i 0.66(11) SP
Al5 Al 0.9981(10) 0 0.247(3) 0.0060(9) Uiso 4 i 0.38(11) SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 8.00 0.299 0.973 International_Tables_Vol_IV_Table_2.3.1
Si Si 2.62 0.072 0.071 International_Tables_Vol_IV_Table_2.3.1
Al Al 15.51 0.056 0.052 International_Tables_Vol_IV_Table_2.3.1
