The intermetallic compound Mg~21~Zn~25~
Černý, Radovan; Renaudin, Guillaume; Acta Crystallographica Section C 58 (2002) i154–i155; doi:10.1107/S0108270102018103

data_2013036
_publ_section_title
;
 The intermetallic compound Mg~21~Zn~25~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i154
_journal_page_last               i155
_journal_paper_doi               10.1107/S0108270102018103
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Mg21 Zn25'
_chemical_formula_sum            'Mg21 Zn25'
_chemical_formula_weight         2144.72
_chemical_name_systematic
;
henicosamagnesium pentacosazinc
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   25.7758(13)
_cell_length_b                   25.7758(13)
_cell_length_c                   8.7624(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     5041.7(5)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'TWIN and X-RED in IPDS Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9789
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    17.847
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-RED in IPDS Software; Stoe & Cie, 1999)'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    4.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6012
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                780
_reflns_number_total             1097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_Hall     -r_3_2"c
_cod_original_sg_symbol_H-M      R_-3_c
_cod_database_code               2013036
_cod_database_fobs_code          2013036