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_4325191
_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         'H7 La4 Mo9.50 O46 Se4'
_chemical_formula_sum            'H7 La4 Mo9.5 O46 Se4'
_chemical_formula_weight         2525.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.908(7)
_cell_angle_beta                 95.323(6)
_cell_angle_gamma                90.022(9)
_cell_formula_units_Z            1
_cell_length_a                   6.980(2)
_cell_length_b                   7.349(3)
_cell_length_c                   18.123(6)
_cell_measurement_reflns_used    2171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2694
_cell_volume                     920.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    11.736
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.556
_exptl_crystal_description       prism
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.699
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2503
_reflns_number_total             3053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200149y_si_002_1.cif
_cod_data_source_block           H3La4Mo9.5O32(SeO3)4(H2O)2
_cod_original_cell_volume        920.6(5)
_cod_original_formula_sum        'H7 La4 Mo9.50 O46 Se4'
_cod_database_code               4325191