Lithium samarium polyphosphate, LiSm(PO~3~)~4~
Zhao, Dan; Li, Feifei; Cheng, Wendan; Zhang, Hao; Acta Crystallographica Section E 66 (2010) i3–; doi:10.1107/S1600536809055822

data_2225059
_publ_section_title
;
 Lithium samarium polyphosphate, LiSm(PO~3~)~4~
;
_journal_coeditor_code           MG2086
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i3
_journal_paper_doi               10.1107/S1600536809055822
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Li Sm (P O3)4'
_chemical_formula_sum            'Li O12 P4 Sm'
_chemical_formula_weight         473.17
_chemical_name_common            'lithium samarium polyphosphate'
_chemical_name_systematic        'lithium samarium polyphosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.138(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.379(2)
_cell_length_b                   7.0499(9)
_cell_length_c                   9.6936(12)
_cell_measurement_reflns_used    487
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.10
_cell_volume                     904.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2405
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.271
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.710
_refine_ls_extinction_coef       0.0069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+6.0112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                843
_reflns_number_total             854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2086.cif
_cod_data_source_block           I
_cod_original_cell_volume        903.96(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225059
_cod_database_fobs_code          2225059