Sr3P6O6N8—a highly condensed layered phosphate
Sedlmaier, Stefan J.; Schmedt auf der Günne, Jörn; Schnick, Wolfgang; Dalton Transactions  (2009) 4081–4084; doi:10.1039/b905136h

data_7001313
_publ_section_title
;
 Sr3P6O6N8---a highly condensed layered phosphate
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4081
_journal_page_last               4084
_journal_paper_doi               10.1039/b905136h
_journal_year                    2009
_chemical_formula_moiety         Sr3P6O6N8
_chemical_formula_sum            'N8 O6 P6 Sr3'
_chemical_formula_weight         656.75
_chemical_melting_point          ?
_chemical_name_common            'Tristrontium oxonitridophosphate'
_chemical_name_systematic        'Tristrontium oxonitridophosphate'
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   7.29667(5)
_cell_length_b                   7.29667
_cell_length_c                   6.02603(5)
_cell_measurement_temperature    293
_cell_volume                     277.851(3)
_computing_data_collection       'STOE WinXPOW'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Microsoft Word'
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      293
_diffrn_detector_type            'Linear PSD'
_diffrn_measurement_device_type  'Debye Scherrer'
_diffrn_radiation_monochromator  'Ge (111)'
_diffrn_radiation_polarisn_ratio 0.78990
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe StadiP'
_exptl_absorpt_correction_T_max  0.48691
_exptl_absorpt_correction_T_min  0.46229
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
Debye-Scherrer absorption correction
Term (= MU.r/wave) = 0.30000
Correction is not refined.
;
_exptl_crystal_density_diffrn    3.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_char_particle_morphology     undefined
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_min        12.0
_pd_meas_number_of_points        7789
_pd_meas_scan_method             step
_pd_phase_name                   Sr3P6O6N8
_pd_prep_cool_rate               30
_pd_prep_pressure                6000000
_pd_prep_temperature             1193
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        90.0
_pd_proc_2theta_range_min        12.0
_pd_proc_info_datetime           2008-08-06T13:06:08
_pd_proc_ls_background_function
; GSAS Background function number 1 with 20 terms.
Shifted Chebyshev function of 1st kind
1: 1887.04 2: -1419.93 3: 309.724 4: 173.533
5: -295.431 6: 99.2963 7: 110.053 8: -175.202
9: 113.158 10: 10.3895 11: -88.2940 12: 69.4046
13: -15.6629 14: -39.3226 15: 39.4908 16: -11.1272
17: -16.0324 18: 17.4757 19: -11.6105 20: -3.02740
;
_pd_proc_ls_peak_cutoff          0.00600
_pd_proc_ls_pref_orient_corr
; Spherical Harmonic ODF
Spherical harmonic order= 10
The sample symmetry is: cylindrical (fiber texture)
Index = 2 0 0 Coeff= -0.0143
Index = 4 0 -3 Coeff= -0.3292
Index = 4 0 0 Coeff= 0.1690
Index = 4 0 3 Coeff= -0.0351
Index = 6 0 -6 Coeff= -0.0022
Index = 6 0 -3 Coeff= 0.1253
Index = 6 0 0 Coeff= 0.1101
Index = 6 0 3 Coeff= 0.1605
Index = 6 0 6 Coeff= 0.1203
Index = 8 0 -6 Coeff= -0.0625
Index = 8 0 -3 Coeff= -0.3641
Index = 8 0 0 Coeff= 0.1055
Index = 8 0 3 Coeff= -0.3190
Index = 8 0 6 Coeff= 0.1600
Index = 10 0 -9 Coeff= 0.0753
Index = 10 0 -6 Coeff= 0.4132
Index = 10 0 -3 Coeff= -0.3690
Index = 10 0 0 Coeff= -0.0600
Index = 10 0 3 Coeff= -0.2468
Index = 10 0 6 Coeff= -0.4812
Index = 10 0 9 Coeff= 0.3067
Prefered orientation correction range: Min= 0.69372, Max= 1.26858
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored where the intensity is below 0.0060 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0202
_pd_proc_ls_prof_wR_expected     0.0216
_pd_proc_ls_prof_wR_factor       0.0263
_pd_proc_number_of_points        7789
_pd_spec_mounting                'glass capilary, 0.1'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02294
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              -2
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_observed          159
_cod_data_source_file            b905136h.txt
_cod_data_source_block           Sr3P6O6N8_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (165
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (69 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        277.851(5)
_cod_database_code               7001313
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000