Structure of NdMn~2~O~5~
Euzen, P.; Leone, P.; Gueho, C.; Palvadeau, P.; Acta Crystallographica Section C 49 (1993) 1875–1877; doi:10.1107/S0108270193003221

data_2001191
_publ_section_title
;
 Structure of NdMn~2~O~5~
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1875
_journal_page_last               1877
_journal_paper_doi               10.1107/S0108270193003221
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Mn2 Nd O5'
_chemical_formula_weight         334
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4710(10)
_cell_length_b                   8.588(2)
_cell_length_c                   5.6840(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     364.69(12)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1086
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.5455
_exptl_absorpt_correction_T_max  1.213
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.1
_exptl_crystal_description       stick
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         '-1.080 at (0.3320,0.4570,0.4160)'
_refine_diff_density_min         '-1.237 at (0.0596,0.3176,0.4994)'
_refine_ls_extinction_coef       3.46E-7
_refine_ls_extinction_method     DIFABS
_refine_ls_number_parameters     45
_refine_ls_number_reflns         444
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{1+[(F-31)/21]^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.021
_reflns_number_observed          938
_reflns_number_total             617
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1038.cif
_cod_data_source_block           du1038_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/{1+[(F-31)/21]^2^}' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/{1+[(F-31)/21]^2^}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        364.70(10)
_cod_original_formula_sum        'Mn2 Nd1 O5'
_cod_database_code               2001191