Structural Modulations in the Rare-Earth Metal Digermanides REAl1-xGe2 (RE = Gd-Tm, Lu, Y; 0.8 < x < 0.9). Correlations between Long- and Short-Range Vacancy Ordering.
Zhang, Jiliang; Wang, Yingmin; Bobev, Svilen; Inorganic chemistry 54 (2015) 722–732; doi:10.1021/ic501002j

data_4340060
_publ_section_title
;
 Structural Modulations in the Rare-Earth Metal Digermanides REAl1-xGe2
 (RE = Gd-Tm, Lu, Y; 0.8 &lt; x &lt; 0.9). Correlations between Long- and
 Short-Range Vacancy Ordering.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              722
_journal_page_last               732
_journal_paper_doi               10.1021/ic501002j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Al0.16 Ge2 Ho'
_chemical_formula_weight         314.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   16.097(10)
_cell_length_c                   3.927(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      4.13
_cell_volume                     257.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1898
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_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    53.293
_exptl_absorpt_correction_T_max  0.4007
_exptl_absorpt_correction_T_min  0.2078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.564
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.353
_refine_ls_extinction_coef       0.0055(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   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0201P)^2^+3.7179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                219
_reflns_number_total             234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501002j_si_002.cif
_cod_data_source_block           HoAlGe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340057--4340064.cif.
;
_cod_original_cell_volume        257.4(3)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4340060