Dipotassium samarium(III) molybdate(VI) phosphate(V), K~2~Sm(MoO~4~)(PO~4~)
Zhao, Dan; Li, Feifei; Cheng, Wendan; Zhang, Hao; Acta Crystallographica Section E 65 (2009) i78–; doi:10.1107/S1600536809041622

data_2224051
_publ_section_title
;
 Dipotassium samarium(III) molybdate(VI) phosphate(V),
 K~2~Sm(MoO~4~)(PO~4~)
;
_journal_coeditor_code           WM2263
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i78
_journal_paper_doi               10.1107/S1600536809041622
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K2 Sm (Mo O4) (P O4)'
_chemical_formula_structural     'K2 [Sm (Mo O4) (P O4)]'
_chemical_formula_sum            'K2 Mo O8 P Sm'
_chemical_formula_weight         483.46
_chemical_name_systematic
;
Dipotassium samarium(III) molybdate(VI) phosphate(V)
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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            8
_cell_length_a                   12.345(9)
_cell_length_b                   7.004(5)
_cell_length_c                   19.733(12)
_cell_measurement_reflns_used    369
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.3717
_cell_measurement_theta_min      3.0858
_cell_volume                     1706(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn 70'
_diffrn_measurement_method       \w
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3660
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.457
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0143
_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^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                903
_reflns_number_total             979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2263.cif
_cod_data_source_block           I
_cod_original_formula_sum        'K2 Mo O8 P Sm '
_cod_database_code               2224051
_cod_database_fobs_code          2224051