β-Mn-Type Co8+xZn12-x as a Defect Cubic Laves Phase: Site Preferences, Magnetism, and Electronic Structure
Weiwei Xie; Srinivasa Thimmaiah; Jagat Lamsal; Jing Liu; Thomas W. Heitmann; Dante Quirinale; Alan I. Goldman; Vitalij Pecharsky; Gordon J. Miller; Inorganic Chemistry 52 (2013) 9399–9408; doi:10.1021/ic4009653

data_4335734
_publ_section_title
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 \b-Mn-Type Co8+xZn12-x as a Defect Cubic Laves Phase: Site Preferences,
 Magnetism, and Electronic Structure
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9399
_journal_page_last               9408
_journal_paper_doi               10.1021/ic4009653
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Co2.42 Zn2.58'
_chemical_formula_weight         311.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   6.3450(7)
_cell_length_b                   6.3450(7)
_cell_length_c                   6.3450(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.7456
_cell_measurement_theta_min      0.4097
_cell_volume                     255.44(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2216
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    38.856
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    8.093
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.011
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.97(15)
_refine_ls_extinction_coef       0.0036(8)
_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   1.358
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.0115
_refine_ls_R_factor_gt           0.0115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+0.1973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0278
_refine_ls_wR_factor_ref         0.0278
_reflns_number_gt                110
_reflns_number_total             110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4009653_si_002_3.cif
_cod_data_source_block           co0.4zn0.6-2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4335734