Rietveld refinement of whitlockite-related K~0.8~Ca~9.8~Fe~0.2~(PO~4~)~7~
Zatovsky, Igor V.; Ogorodnyk, Ivan V.; Strutynska, Nataliya Yu.; Slobodyanik, Nikolay S.; Sharkina, Nataliya O.; Acta Crystallographica Section E 66 (2010) i41–i42; doi:10.1107/S1600536810014327

data_2226013
_publ_section_title
;
 Rietveld refinement of whitlockite-related
 K~0.8~Ca~9.8~Fe~0.2~(PO~4~)~7~
;
_journal_coeditor_code           WM2324
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i41
_journal_page_last               i42
_journal_paper_doi               10.1107/S1600536810014327
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K0.8 Ca9.8 Fe0.2 (P O4)7'
_chemical_formula_moiety         'Fe0.20 O24 P6, O4 P,  9.8(Ca),  0.8(K)'
_chemical_formula_structural     'K0.80 Ca9.80 Fe0.20 (P O4)7'
_chemical_formula_sum            'Ca9.8 Fe0.2 K0.8 O28 P7'
_chemical_formula_weight         1100.02
_chemical_name_systematic
;
potassium decacalcium iron heptaphosphate
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.442820(10)
_cell_length_b                   10.442820(10)
_cell_length_c                   37.29443(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3522.169(6)
_computing_cell_refinement       'DICVOL 2004 (Boultif & Lou\"er, 2004)'
_computing_data_collection       'PCXRD (Shimadzu, 2006)'
_computing_data_reduction        'FULLPROF (Rodriguez-Carvajal, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
PLATON (Spek, 2009) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2006)'
_computing_structure_solution    'FULLPROF (Rodriguez-Carvajal, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Shimadzu LabX XRD-6000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_exptl_absorpt_coefficient_mu    27.176
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  'light pink'
_pd_char_particle_morphology     isometric
_pd_instr_location
;
?
;
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        9.00000
_pd_meas_number_of_points        4551
_pd_meas_scan_method             step
_pd_prep_pressure                101.3
_pd_prep_temperature             293(2)
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        99.9150
_pd_proc_2theta_range_min        8.9150
_pd_proc_info_excluded_regions   undef
_pd_proc_ls_background_function
;
Linear Interpolation between a set background points with refinable heights
;
_pd_proc_ls_pref_orient_corr
;
Modified March's Function
;
_pd_proc_ls_profile_function
;
Thompson--Cox--Hastings pseudo-Voigt * Axial divergence asymmetry
;
_pd_proc_ls_prof_R_factor        8.7114
_pd_proc_ls_prof_wR_expected     4.9188
_pd_proc_ls_prof_wR_factor       11.2433
_pd_proc_wavelength              1.540598
_pd_spec_mounting                'glass container'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.317
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    4
_refine_ls_number_parameters     131
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      2.317
_refine_ls_R_factor_all          2.48
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     'Standard least squares refinement'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm2324.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.80 Fe0.20 K0.80 O28 P7'
_cod_database_code               2226013