(Fe,Ni)Zn~6.5~, a superstructure of γ-brass
Lidin, S.; Jacob, M.; Larsson, A.-K.; Acta Crystallographica Section C 50 (1994) 340–342; doi:10.1107/S0108270193008650

data_2009548
_publ_section_title
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 (Fe,Ni)Zn~6.5~, a superstructure of \g-brass
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              340
_journal_page_last               342
_journal_paper_doi               10.1107/S0108270193008650
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(Fe,Ni) Zn6.5'
_chemical_formula_sum            'Fe Ni Zn6.5'
_chemical_formula_weight         482.2
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            55
_cell_length_a                   18.084(5)
_cell_length_b                   18.084(5)
_cell_length_c                   18.084(5)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      8.6
_cell_volume                     5914(3)
_diffrn_measurement_device       Huber
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  '0.144 R~w~ = 0.098'
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5414
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    395.6
_exptl_absorpt_correction_T_max  0.3076
_exptl_absorpt_correction_T_min  0.0294
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.48
_exptl_crystal_description       'triangular plate'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.42
_refine_diff_density_min         1.63
_refine_ls_extinction_coef       1948.000000
_refine_ls_extinction_method     'Becker-Coppens isotropic'
_refine_ls_goodness_of_fit_obs   1.3162
_refine_ls_number_parameters     64
_refine_ls_number_reflns         210
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^ + (0.05F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          210
_reflns_number_total             316
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            mu1047.cif
_cod_data_source_block           mu1047_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^ + (0.05F~o~)^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^ +
(0.05F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5914.(5)
_cod_original_formula_sum        'Fe1 Ni1 Zn6.5'
_cod_database_code               2009548