Rietveld refinement of AgCa~10~(PO~4~)~7~ from X-ray powder data
Strutynska, Nataliya Yu.; Zatovsky, Igor V.; Ogorodnyk, Ivan V.; Slobodyanik, Nikolay S.; Acta Crystallographica Section E 69 (2013) i23–; doi:10.1107/S1600536813007848

data_2238071
_publ_section_title
;
 Rietveld refinement of AgCa~10~(PO~4~)~7~ from X-ray powder data
;
_journal_coeditor_code           WM2726
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_paper_doi               10.1107/S1600536813007848
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Ag Ca10 (P O4)7'
_chemical_formula_structural     'Ag Ca10 (P O4)7'
_chemical_formula_sum            'Ag Ca10 O28 P7'
_chemical_formula_weight         1173.46
_chemical_name_systematic
;
Silver(I) decacalcium heptakis(orthophosphate)
;
_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                   10.43723(5)
_cell_length_b                   10.43723(5)
_cell_length_c                   37.3379(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3522.50(7)
_computing_cell_refinement       '<i>Dicvol</i> (Boultif & Lou\"er, 2004)'
_computing_data_collection       '<i>PCXRD</i> (Shimadzu, 2006)'
_computing_data_reduction        '<i>FULLPROF</i> (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  '<i>FULLPROF</i> (Rodriguez-Carvajal, 2006)'
_computing_structure_solution    '<i>FULLPROF</i> (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    31.831
_exptl_crystal_density_diffrn    3.319
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_char_particle_morphology     isometric
_pd_meas_2theta_range_inc        0.02
_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        0.020006
_pd_proc_2theta_range_max        100.0451
_pd_proc_2theta_range_min        9.0451
_pd_proc_ls_background_function
;
Linear Interpolation between a set background points with refinable heights
;
_pd_proc_ls_pref_orient_corr
;
March-Dollase Numeric Multiaxial Function
;
_pd_proc_ls_profile_function
;
Pearson VII
;
_pd_proc_ls_prof_R_factor        0.094
_pd_proc_ls_prof_wR_expected     0.042
_pd_proc_ls_prof_wR_factor       0.125
_pd_proc_wavelength              1.540560
_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   2.97
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    3
_refine_ls_number_parameters     150
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.97
_refine_ls_R_factor_all          0.038
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     'Standard least squares refinement'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm2726.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2238071