Single crystal growth and characterization of NaxLn1−xMoO4, Ln=La, Ce, Pr, Nd, Sm, and Eu (x=0.397‒0.499)
Cortese, Anthony J.; Abeysinghe, Dileka; Smith, Mark D.; zur Loye, Hans-Conrad; Journal of Solid State Chemistry 240 (2016) 76–81; doi:10.1016/j.jssc.2016.05.007

data_1561423
_publ_section_title
;
 Single crystal growth and characterization of NaxLn1&#x2212;xMoO4, Ln=La,
 Ce, Pr, Nd, Sm, and Eu (x=0.397--0.499)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              76
_journal_page_last               81
_journal_paper_doi               10.1016/j.jssc.2016.05.007
_journal_volume                  240
_journal_year                    2016
_chemical_formula_moiety         'Ce0.51 Mo Na0.49 O4'
_chemical_formula_sum            'Ce0.51 Mo Na0.49 O4'
_chemical_formula_weight         242.90
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3173(2)
_cell_length_b                   5.3173(2)
_cell_length_c                   11.6652(6)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      37.694
_cell_measurement_theta_min      4.212
_cell_volume                     329.82(2)
_computing_cell_refinement       'SAINT Version 8.34a (Bruker, 2014)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT Version 8.34a (Bruker, 2014)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        37.800
_diffrn_reflns_theta_max         37.802
_diffrn_reflns_theta_min         4.212
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.757
_exptl_absorpt_correction_T_max  0.2762
_exptl_absorpt_correction_T_min  0.2040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2014/4 (Bruker, 2014)'
_exptl_crystal_colour            'light brown '
_exptl_crystal_density_diffrn    4.892
_exptl_crystal_description       'tetragonal bipyramid'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0464(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.6767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                339
_reflns_number_total             444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-240-76.cif
_cod_data_source_block           accena_0m
_cod_original_cell_volume        329.82(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1561423
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.480
_shelx_estimated_absorpt_t_max   0.615
_shelx_res_checksum              73737
_shelx_hkl_checksum              13074