On the High-Temperature Phase Transition of Gd5Si2Ge2
Yurij Mozharivskyj; Alexandra O. Pecharsky; Vitalij K. Pecharsky; Gordon J. Miller; Journal of the American Chemical Society 127 (2005) 317–324; doi:10.1021/ja048679k

data_4060021
_publ_section_title
;
On the High-Temperature Phase Transition of Gd5Si2Ge2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              317
_journal_page_last               324
_journal_paper_doi               10.1021/ja048679k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Gd5 Ge1.99 Si2.02'
_chemical_formula_weight         986.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ac'
_space_group_name_H-M_alt        'P 1 1 21/a'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                93.223(2)
_cell_formula_units_Z            4
_cell_length_a                   7.5856(9)
_cell_length_b                   14.8100(16)
_cell_length_c                   7.7855(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.38
_cell_volume                     873.26(17)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       ?
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3685
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    44.328
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver-like
_exptl_crystal_density_diffrn    7.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1647
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_ls_extinction_coef       0.00001(2)
_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   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2737
_reflns_number_total             3685
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 1 21/a '
_cod_database_code               4060021