Sodium samarium tetrakis(polyphosphate), NaSm(PO~3~)~4~
Zhao, Dan; Zhang, Lina; Li, Feifei; Acta Crystallographica Section E 66 (2010) i53–; doi:10.1107/S1600536810022543

data_2226716
_publ_section_title
;
 Sodium samarium tetrakis(polyphosphate), NaSm(PO~3~)~4~
;
_journal_coeditor_code           WM2360
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i53
_journal_paper_doi               10.1107/S1600536810022543
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Na Sm (P O3)4'
_chemical_formula_structural     'Na Sm (P O3)4'
_chemical_formula_sum            'Na O12 P4 Sm'
_chemical_formula_weight         489.22
_chemical_name_common            'sodium samarium polyphosphate'
_chemical_name_systematic
;
Sodium samarium tetrakis(polyphosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.396(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1924(13)
_cell_length_b                   13.091(2)
_cell_length_c                   9.8480(17)
_cell_measurement_reflns_used    2180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0675
_cell_volume                     927.2(3)
_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
;
SHELXS-97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator
'Rigaku Graphite Monochromator <b>DIFFRACTOMETER TYPE</b>'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7036
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.138
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_correction_T_min  0.3294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.376
_refine_diff_density_min         -0.803
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0365
_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          0.0644
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                1868
_reflns_number_total             2111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2360.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226716
_cod_database_fobs_code          2226716