Crystal growth and properties of Ln2Ag1−xGa10−y (Ln=La, Ce), a disordered variant of the Ce2NiGa10-structure type
Menard, Melissa C.; Xiong, Yimin; Karki, Amar B.; Drake, Brenton L.; Adams, Philip W.; Fronczek, Frank R.; Young, David P.; Chan, Julia Y.; Journal of Solid State Chemistry 183 (2010) 1935–1942; doi:10.1016/j.jssc.2010.06.011

data_1563508
_publ_section_title
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 Crystal growth and properties of Ln2Ag1&#x2212;xGa10&#x2212;y (Ln=La,
 Ce), a disordered variant of the Ce2NiGa10-structure type
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_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1935
_journal_page_last               1942
_journal_paper_doi               10.1016/j.jssc.2010.06.011
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Ag0.62 Ga9.37 La2'
_chemical_formula_sum            'Ag0.62 Ga9.37 La2'
_chemical_formula_weight         997.97
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_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            2
_cell_length_a                   4.3236(6)
_cell_length_b                   4.3236(6)
_cell_length_c                   26.1020(18)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.00
_cell_volume                     487.94(10)
_computing_cell_refinement
'Denzo and Scalepack(Otowinowski & Minor1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepack(Otowinowski & Minor1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            708
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.084
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otowinowski & Minor1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             864.1
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.193
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.472
_refine_ls_extinction_coef       0.0028(5)
_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   1.937
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.937
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0114P)^2^+8.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                223
_reflns_number_total             266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2010-183-1935.cif
_cod_data_source_block           mm11
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1563508