Crystal structure, chemical bonding and phase relations of the novel compound Co~4~Al~7+x~Si~2-x~ (0.27<=x<=1.05)
Klaus W. Richter; Yurii Prots; Yuri Grin; Inorganic Chemistry 44 (2005) 4576–4585; doi:10.1021/ic0401243

data_4309035
_publ_contact_author_address
;
Institut f\"ur anorganische Chemie 
Universit\"at Wien 
W\"ahringerstr. 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 
Co~4~Al~7+x~Si~2-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+0.001xFc^2^\l^3^/sin(2\q)]^-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