"Nanoscale Zippers" in Gd5(SixGe1-x)4: Symmetry and Chemical Influences on the Nanoscale Zipping Action
Wonyoung Choe; A. O. Pecharsky; Michael Wörle; Gordon J. Miller; Inorganic Chemistry 42 (2003) 8223–8229; doi:10.1021/ic034941z

data_4312730
_publ_section_title
;
 "Nanoscale Zippers" in Gd5(SixGe1-x)4: Symmetry and Chemical Influences
 on the Nanoscale Zipping Action
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8223
_journal_page_last               8229
_journal_paper_doi               10.1021/ic034941z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Gd5 Ge4'
_chemical_formula_weight         1076.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_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                   7.6778(19)
_cell_length_b                   14.796(4)
_cell_length_c                   7.764(2)
_cell_measurement_temperature    293(2)
_cell_volume                     882.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3444
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    50.350
_exptl_crystal_density_diffrn    8.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.460
_refine_ls_extinction_coef       0.00045(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   0.607
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.607
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0287
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                535
_reflns_number_total             666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034941zsi20030808_090610.cif
_cod_data_source_block           mi101a
_cod_database_code               4312730