Vacancy Ordering in SmGe2-xand GdGe2-x(x= 0.33): Structure and Properties of Two Sm3Ge5Polymorphs and of Gd3Ge5
Tobash, Paul H.; Lins, Daniel; Bobev, Svilen; Hur, Namjung; Thompson, Joe D.; Sarrao, John L.; Inorganic Chemistry 45 (2006) 7286–7294; doi:10.1021/ic060913f

data_4332826
_publ_section_title
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 Vacancy Ordering in SmGe2-xand GdGe2-x(x= 0.33):&#x00A0; Structure and
 Properties of Two Sm3Ge5Polymorphs and of Gd3Ge5
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_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7286
_journal_page_last               7294
_journal_paper_doi               10.1021/ic060913f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Ge5 Sm3'
_chemical_formula_sum            'Ge5 Sm3'
_chemical_formula_weight         814.00
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            8
_cell_length_a                   5.8281(6)
_cell_length_b                   17.4760(19)
_cell_length_c                   13.8749(15)
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      3.75
_cell_volume                     1413.2(3)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       \w
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3735
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    45.344
_exptl_absorpt_correction_T_max  0.3248
_exptl_absorpt_correction_T_min  0.1838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(18)
_refine_ls_extinction_coef       0.000198(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   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0183P)^2^+13.4939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                783
_reflns_number_total             789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060913fsup1.cif
_cod_data_source_block           beta-Sm3Ge5
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4332826