Redetermination of the iron‒zinc phase FeZn~13~
Belin, Renaud; Tillard, Monique; Monconduit, Laure; Acta Crystallographica Section C 56 (2000) 267–268; doi:10.1107/S0108270199014997

data_2010723
_publ_section_title
;
 Redetermination of the iron--zinc phase FeZn~13~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              267
_journal_page_last               268
_journal_paper_doi               10.1107/S0108270199014997
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         FeZn13
_chemical_formula_sum            'Fe Zn13'
_chemical_formula_weight         905.66
_chemical_name_systematic        'Iron-Zinc (1:13) alloy'
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.394(3)
_cell_length_b                   7.5980(9)
_cell_length_c                   5.066(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.59
_cell_measurement_theta_min      9.40
_cell_volume                     410.5(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .473
_diffrn_measured_fraction_theta_max .473
_diffrn_measurement_device_type  'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0586
_diffrn_reflns_av_sigmaI/netI    .0847
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1091
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    38.817
_exptl_absorpt_correction_T_max  .4621
_exptl_absorpt_correction_T_min  .1184
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(The absorption effects have been corrected using the numerical procedure
provided by SHELX76; Sheldrick, 1976)
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular platelet'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .02
_refine_diff_density_max         2.147
_refine_diff_density_min         -1.499
_refine_ls_extinction_coef       .0019(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          .0751
_refine_ls_R_factor_gt           .0417
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1092
_reflns_number_gt                439
_reflns_number_total             604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0521P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        410.49(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2010723
_cod_database_fobs_code          2010723