Structure Refinement of Orthorhombic MnAl~3~
Pavlyuk, Volodymyr V.; Yanson, Tamara I.; Bodak, Oksana I.; Černý, Radovan; Gladyshevskii, Roman E.; Yvon, Klaus; Stepien-Damm, Julia; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 792–794; doi:10.1107/s0108270194012965

data_2003437
_publ_section_title
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 Structure Refinement of Orthorhombic MnAl~3~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              792
_journal_page_last               794
_journal_paper_doi               10.1107/s0108270194012965
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ?
_chemical_formula_sum            'Al10 Mn3'
_chemical_formula_weight         434.83
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.883(3)
_cell_length_b                   12.447(4)
_cell_length_c                   12.560(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8.5
_cell_volume                     2327(1)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4412
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        '2.7, 2.2'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_T_max  0.0575
_exptl_absorpt_correction_T_min  0.0227
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            silverish
_exptl_crystal_density_diffrn    3.724
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.009
_exptl_crystal_size_rad          ?
_refine_diff_density_max         2.70
_refine_diff_density_min         -3.51
_refine_ls_extinction_coef       'g = 0.005'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.316
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     175
_refine_ls_number_reflns         462
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.025
_reflns_number_observed          462
_reflns_number_total             1142
_reflns_observed_criterion       F>3\s(F)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Mn3 Al10'
_cod_database_code               2003437