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_1561425
_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_sum            'Mo Na0.5 Nd0.5 O4'
_chemical_formula_weight         243.68
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2854(2)
_cell_length_b                   5.2854(2)
_cell_length_c                   11.5675(6)
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.786
_cell_measurement_theta_min      4.239
_cell_volume                     323.14(2)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.631 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4184
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.040
_diffrn_reflns_theta_min         4.239
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.822
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    5.009
_exptl_crystal_description       'tetragonal biypramid'
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.108(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   1.118
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0211P)^2^+0.6231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                306
_reflns_number_total             362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-240-76.cif
_cod_data_source_block           ac1130bs
_cod_original_cell_volume        323.14(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Mo Na0.50 Nd0.50 O4'
_cod_database_code               1561425
_shelx_estimated_absorpt_t_min   0.384
_shelx_estimated_absorpt_t_max   0.589
_shelxl_version_number           2013-4
_shelx_res_checksum              1621
_shelx_hkl_checksum              64426