"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_4312728
_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 Ge2.03 Si1.98'
_chemical_formula_weight         988.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ac'
_symmetry_space_group_name_H-M   'P 1 1 21/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                93.265(2)
_cell_formula_units_Z            4
_cell_length_a                   7.5867(10)
_cell_length_b                   14.798(2)
_cell_length_c                   7.7811(11)
_cell_measurement_temperature    293(2)
_cell_volume                     872.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.784
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4562
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    44.513
_exptl_crystal_density_diffrn    7.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1650
_refine_diff_density_max         3.439
_refine_diff_density_min         -2.542
_refine_diff_density_rms         0.642
_refine_ls_extinction_coef       0.00015(4)
_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   0.811
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                1094
_reflns_number_total             1834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034941zsi20030808_090534.cif
_cod_data_source_block           mil90_2
_cod_database_code               4312728