The new structure type Gd~3~Ni~7~Al~14~
Pukas, Svitlana; Gladyshevskii, Roman; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615018082

data_2020274
_publ_section_title
;
 The new structure type Gd~3~Ni~7~Al~14~
;
_journal_coeditor_code           KU3165
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615018082
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Gd3 Ni7 Al14'
_chemical_formula_moiety         'Al14 Gd3 Ni7'
_chemical_formula_sum            'Al14 Gd3 Ni7'
_chemical_formula_weight         1260.44
_chemical_name_common            aluminide
_chemical_name_systematic
;
Trigadolinium heptanickel tetradecaaluminide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.966(5)
_cell_length_b                   17.966(5)
_cell_length_c                   4.0448(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.92
_cell_measurement_theta_min      5.52
_cell_volume                     1130.7(5)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
<i>ATOMS</i> (Dowty, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXL97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4T'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8229
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.986
_diffrn_reflns_theta_min         2.267
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    22.314
_exptl_absorpt_correction_T_max  0.7990
_exptl_absorpt_correction_T_min  0.4070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            metallic-grey
_exptl_crystal_density_diffrn    5.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.586
_refine_ls_abs_structure_details
;
Flack <i>x</i> parameter determined using 647 quotients
[(I^+^) - (I^-^)]/[(I^+^) + (I^-^)] (Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.040(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0306
_reflns_number_gt                1575
_reflns_number_total             1834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3165sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1130.6(7)
_cod_database_code               2020274
_shelx_hkl_checksum              27037
_shelx_res_checksum              44347
_shelxl_version_number           2.014
_cod_database_fobs_code 2020274