Phase Transformation Driven by Valence Electron Concentration: Tuning Interslab Bond Distances in Gd5GaxGe4-x
Yurij Mozharivskyj; Wonyoung Choe; Alexandra O. Pecharsky; Gordon J. Miller; Journal of the American Chemical Society 125 (2003) 15183–15190; doi:10.1021/ja037649z

data_4114469
_publ_section_title
;
 Phase Transformation Driven by Valence Electron Concentration: Tuning
 Interslab Bond Distances in Gd5GaxGe4-x
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15183
_journal_page_last               15190
_journal_paper_doi               10.1021/ja037649z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ga Gd5 Ge3'
_chemical_formula_weight         1073.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                   7.524(6)
_cell_length_b                   14.826(11)
_cell_length_c                   7.828(6)
_cell_measurement_reflns_used    'all observed'
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.75
_cell_volume                     873.2(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'SMART APEX'
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2419
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    50.500
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    8.168
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_diff_density_max         3.166
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.668
_refine_ls_extinction_coef       0.00052(12)
_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   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+76.9032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                526
_reflns_number_total             603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037649zsi20030801_040742.cif
_cod_data_source_block           pnma
_cod_original_cell_volume        873.2(11)
_cod_database_code               4114469