Swinging Symmetry, Multiple Structural Phase Transitions, and Versatile Physical Properties in RECuGa3 (RE = La-Nd, Sm-Gd).
Subbarao, Udumula; Rayaprol, Sudhindra; Dally, Rebecca; Graf, Michael J.; Peter, Sebastian C.; Inorganic chemistry 55 (2016) 666–675; doi:10.1021/acs.inorgchem.5b02023

data_4344614
_publ_section_title
;
 Swinging Symmetry, Multiple Structural Phase Transitions, and Versatile
 Physical Properties in RECuGa3 (RE = La-Nd, Sm-Gd).
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              666
_journal_page_last               675
_journal_paper_doi               10.1021/acs.inorgchem.5b02023
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Cu Ga3 Nd'
_chemical_formula_weight         416.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           107
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2020(3)
_cell_length_b                   4.2020(3)
_cell_length_c                   10.4151(8)
_cell_measurement_reflns_used    5395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.73
_cell_measurement_theta_min      3.91
_cell_volume                     183.90(2)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5395
_diffrn_reflns_theta_full        62.73
_diffrn_reflns_theta_max         62.73
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    40.979
_exptl_absorpt_correction_T_max  0.2338
_exptl_absorpt_correction_T_min  0.1052
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.407
_refine_diff_density_min         -7.403
_refine_diff_density_rms         1.528
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(8)
_refine_ls_extinction_coef       0.073(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+1.1070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                900
_reflns_number_total             929
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b02023_si_002.cif
_cod_data_source_block           NdCuGa3_300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      I4mm
_cod_database_code               4344614