Syntheses, Crystal Structures, Magnetic and Luminescent Properties of two Classes of Molybdenum(VI) Rich Quaternary Lanthanide Selenites
Su-Yun Zhang; Jiang-Gao Mao; Inorganic Chemistry 50 (2011) 4934–4943; doi:10.1021/ic200149y

data_4325194
_publ_section_title
;
 Syntheses, Crystal Structures, Magnetic and Luminescent Properties of two
 Classes of Molybdenum(VI) Rich Quaternary Lanthanide Selenites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4934
_journal_page_last               4943
_journal_paper_doi               10.1021/ic200149y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'H2 Er2 Mo3 O17 Se2'
_chemical_formula_sum            'Er2 H2 Mo3 O17 Se2'
_chemical_formula_weight         1054.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.246(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7465(14)
_cell_length_b                   7.1715(14)
_cell_length_c                   14.082(4)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.0682
_cell_volume                     670.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5210
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    20.634
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    5.222
_exptl_crystal_description       Chip
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         3.662
_refine_diff_density_min         -2.964
_refine_diff_density_rms         0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0349P)^2^+17.6644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                1362
_reflns_number_total             1661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200149y_si_002_4.cif
_cod_data_source_block           H2Er2Mo3Se2O17
_cod_original_formula_sum        'H2 Er2 Mo3 O17 Se2'
_cod_database_code               4325194