NdNiMg5, a new magnesium-rich phase with an unusual structural type.
Ourane, Bassem; Gaudin, Etienne; Zouari, Ridha; Couillaud, Samuel; Bobet, Jean-Louis; Inorganic chemistry 52 (2013) 13289–13291; doi:10.1021/ic401911g

data_4338358
_publ_section_title
;
 NdNiMg5, a new magnesium-rich phase with an unusual structural type.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              13289
_journal_page_last               13291
_journal_paper_doi               10.1021/ic401911g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Mg5 Nd Ni'
_chemical_formula_weight         324.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4799(2)
_cell_length_b                   9.9827(3)
_cell_length_c                   13.7854(10)
_cell_measurement_temperature    293
_cell_volume                     616.50(6)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2181
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         5.04
_exptl_absorpt_coefficient_mu    11.74
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            Metallic_grey
_exptl_crystal_density_diffrn    3.4945
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       1800(300)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.34
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_reflns         516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                471
_reflns_number_total             516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic401911g_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-C -2x;-2yc;-2zc'
_cod_original_formula_sum        'Mg5 Nd1 Ni1'
_cod_database_code               4338358