Synthesis, Crystal Structure, and Electronic Properties of the CaRE3SbO4and Ca2RE8Sb3O10phases (RE = Rare-Earth Metal)
Forbes, Scott; Yuan, Fang; Saparov, Bayrammurad; Sefat, Athena S.; Kosuda, Kosuke; Kolodiazhnyi, Taras; Mozharivskyj, Yurij; Chemistry of Materials 26 (2014) 2289–; doi:10.1021/cm500157y

data_4001925
_publ_section_title
;
 Synthesis, Crystal Structure, and Electronic Properties of the
 CaRE3SbO4and Ca2RE8Sb3O10phases (RE = Rare-Earth Metal)
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2289
_journal_paper_doi               10.1021/cm500157y
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Ca2.04 O10 Pr7.96 Sb2.97'
_chemical_formula_weight         1724.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
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_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.651(3)
_cell_length_b                   3.9229(8)
_cell_length_c                   17.628(4)
_cell_measurement_reflns_used    5330
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.84
_cell_measurement_theta_min      2.99
_cell_volume                     942.2(4)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5330
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_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    24.913
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_correction_T_min  0.3046
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1483.7
_exptl_crystal_size_max          0.0709
_exptl_crystal_size_mid          0.0590
_exptl_crystal_size_min          0.0546
_refine_diff_density_max         2.291
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.000465(13)
_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   0.802
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0064P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                1265
_reflns_number_total             2146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500157y_si_004.cif
_cod_data_source_block           c2m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/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
 ./tmp-cod-update-bibliographies-15567/cifs/4001925.cif.
;
_cod_original_cell_volume        942.2(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4001925