Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy).
Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei; Calta, Nicholas P.; Sturza, Mihai; Krogstad, Matthew J.; Osborn, Raymond; Rosenkranz, Stephan; Ruff, Jacob P. C.; Trimarchi, Giancarlo; Bud'ko, Sergey L.; Balasubramanian, Mahalingam; Chung, Duck Young; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 139 (2017) 4130–4143; doi:10.1021/jacs.7b00284

data_4125883
_publ_section_title
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 Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy).
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_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4130
_journal_page_last               4143
_journal_paper_doi               10.1021/jacs.7b00284
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'Ge5 Pr2 Ru3'
_chemical_formula_sum            'Ge5 Pr2 Ru3'
_chemical_formula_weight         947.98
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_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            4
_cell_length_a                   11.0201(16)
_cell_length_b                   11.0201(16)
_cell_length_c                   5.8525(12)
_cell_measurement_reflns_used    23051
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      38.29
_cell_measurement_theta_min      3.70
_cell_volume                     710.7(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube, long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12320
_diffrn_reflns_theta_full        38.16
_diffrn_reflns_theta_max         38.16
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    40.307
_exptl_absorpt_correction_T_max  0.0587
_exptl_absorpt_correction_T_min  0.0115
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         2.660
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.440
_refine_ls_extinction_coef       0.0063(3)
_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   1.565
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0137P)^2^+9.5663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                1043
_reflns_number_total             1044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b00284_si_002.cif
_cod_data_source_block           Pr2Ru3Ge5
_cod_database_code               4125883