Synthesis and structure of the framework scandium methylphosphonates ScF(H2O)CH3PO3 and NaSc(CH3PO3)2.0.5H2O.
Miller, Stuart R.; Lear, Emily; Gonzalez, Jorge; Slawin, Alexandra M. Z.; Wright, Paul A.; Guillou, Nathalie; Férey, Gérard; Dalton transactions (Cambridge, England : 2003)  (2005) 3319–3325; doi:10.1039/b504466a

data_7000088
_publ_section_title
;
 Synthesis and structure of the framework scandium methylphosphonates
 ScF(H2O)CH3PO3 and NaSc(CH3PO3)2.0.5H2O.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3319
_journal_page_last               3325
_journal_paper_doi               10.1039/b504466a
_journal_year                    2005
_chemical_formula_moiety         'Na Sc C2 H7 P2 O6.5'
_chemical_formula_sum            'C2 H7 Na O6.5 P2 Sc'
_chemical_formula_weight         264.93
_chemical_name_systematic        ' ?'
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   17.79734(8)
_cell_length_b                   17.79734(8)
_cell_length_c                   5.38859(3)
_cell_measurement_temperature    293
_cell_volume                     1706.811(14)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'EXPO + SHELXL'
_diffrn_ambient_temperature      293
_diffrn_detector_type            'multi detectors'
_diffrn_measurement_device_type  '2-circles theta/2theta instrument'
_diffrn_measurement_method       capillary
_diffrn_radiation_monochromator  'Si(111) double crystal'
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.6325
_diffrn_source                   'Synchrotron - undulator beamline'
_pd_char_particle_morphology     'tetragonal prisms'
_pd_instr_location
;
'European Synchrotron Radiation Facilities (ESRF); ID 31 Beamline'
;
_pd_meas_2theta_range_inc        0.003000
_pd_meas_2theta_range_max        37.96500
_pd_meas_2theta_range_min        1.02000
_pd_meas_number_of_points        12316
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.003000
_pd_proc_2theta_range_max        37.9673
_pd_proc_2theta_range_min        1.0223
_pd_proc_info_excluded_regions   'One excluded range: 1-2%(2theta)'
_pd_proc_ls_background_function  'linear interpolation between 49 points'
_pd_proc_ls_pref_orient_corr     'The usual Rietveld function is used'
_pd_proc_ls_profile_function     'pseudo Voigt'
_pd_proc_ls_prof_R_factor        6.1930
_pd_proc_ls_prof_wR_expected     3.8612
_pd_proc_ls_prof_wR_factor       8.2002
_pd_proc_wavelength              0.632500
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1018
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.7395
_cod_data_source_file            b504466a.txt
_cod_data_source_block           scphos1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1706.812(14)
_cod_original_sg_symbol_H-M      'P 42/N'
_cod_original_formula_sum        'Na Sc C2 H7 P2 O6.5'
_cod_database_code               7000088
_pd_proc_ls_prof_cr_factor       17.1644
_pd_proc_ls_prof_cwr_factor      16.5248
_pd_proc_ls_prof_cwr_expected    7.7809
_pd_proc_ls_prof_chi2            4.5104
_pd_proc_ls_prof_echi2           4.7758