Scheelite-type NaEr(MoO~4~)~2~
Zhao, Dan; Li, Feifei; Cheng, Wendan; Zhang, Hao; Acta Crystallographica Section E 66 (2010) i36–; doi:10.1107/S160053681001264X

data_2225831
_publ_section_title
;
 Scheelite-type NaEr(MoO~4~)~2~
;
_journal_coeditor_code           FB2187
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i36
_journal_paper_doi               10.1107/S160053681001264X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Na Er (Mo1 O4)2'
_chemical_formula_moiety         'Er Mo2 Na O8'
_chemical_formula_sum            'Er Mo2 Na O8'
_chemical_formula_weight         510.13
_chemical_name_systematic
;
Sodium erbium bis(molybdate)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   5.1816(8)
_cell_length_b                   5.1816(8)
_cell_length_c                   11.288(3)
_cell_measurement_reflns_used    365
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.2609
_cell_measurement_theta_min      4.3276
_cell_volume                     303.07(10)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2004)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            520
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.868
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(rescaled <i>SADABS</i>; Sheldrick, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.0800
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.145
_refine_ls_extinction_coef       0.055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     15
_refine_ls_number_reflns         172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0323
_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\^)+(0.0639P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                106
_reflns_number_total             172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        303.07(11)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2225831
_cod_database_fobs_code          2225831