Crystal structure and local order in Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>
Richter, Klaus W.; Prots, Yurii; Borrmann, Horst; Ramlau, Reiner; Grin, Yuri; Acta Crystallographica Section B 63 (2007) 551–560; doi:10.1107/S0108768107029709

data_2102925
_publ_contact_author_address
;
Department of Inorganic Chemistry/Materials Chemistry
University of Vienna
W\"ahringer Strasse 42
1090 Wien
Austria
;
_publ_contact_author_email       Klaus.Richter@univie.ac.at
_publ_contact_author_fax         '+49 1 4277 9529'
_publ_contact_author_name        'Klaus W. Richter'
_publ_contact_author_phone       '+43 1 4277 52910'
_publ_section_title
;
 Crystal structure and local order in
 Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>
;
_journal_coeditor_code           SN5051
_journal_date_accepted           2007-06-18
_journal_date_recd_electronic    2007-02-08
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              551
_journal_page_last               560
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107029709
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Al11 Co6 Si6'
_chemical_formula_weight         818.9
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0839(6)
_cell_length_b                   14.5445(6)
_cell_length_c                   21.3536(9)
_cell_measurement_temperature    295(2)
_cell_volume                     2510.7(2)
_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)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14089
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    9.06
_exptl_absorpt_correction_T_max  0.6868
_exptl_absorpt_correction_T_min  0.4553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000), '
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.309
_refine_diff_density_min         -4.208
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_extinction_coef       0.001110(10)
_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   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         13424
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.161
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+36.2162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                13424
_reflns_number_total             14089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5051.cif
_cod_data_source_block           Co6Al11Si6_cmc21
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2510.7(3)
_cod_database_code               2102925