#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003332
loop_
_publ_author_name
'Corker, D. L.'
'Chai, B. H. T.'
'Nicholls, J.'
'Loutts, G. B.'
_publ_section_title
;
 Neodymium-Doped Sr₅(PO₄)₃F and Sr₅(VO₄)₃F
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              549
_journal_page_last               551
_journal_paper_doi               10.1107/S0108270194006906
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'F O12 Sr5 V3'
_chemical_formula_weight         798.02
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0077(6)
_cell_length_b                   10.0077(6)
_cell_length_c                   7.4342(8)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     644.81(9)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3146
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.66
_exptl_absorpt_correction_T_max  0.1860
_exptl_absorpt_correction_T_min  0.0825
_exptl_absorpt_correction_type   '\y scans of five reflections'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.11
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.677
_refine_ls_extinction_coef       99(4)
_refine_ls_extinction_method     'secondary (Larson, 1970)'
_refine_ls_goodness_of_fit_obs   0.87
_refine_ls_number_parameters     51
_refine_ls_number_reflns         421
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weighting scheme: Chebychev polynomial with parameters 16.3, 20.5, 7.19'
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          421
_reflns_number_total             831
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1084.cif
_cod_data_source_block           SVAP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        644.82
_cod_database_code               2003332
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-x,-y,-z
-y,-y+x,z
-x+y,-x,z
-x,-y,1/2+z
y,-x+y,1/2+z
-y+x,x,1/2+z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr(1) 0.980(3) .33333 .66666 .0004(1) .0123(3)
Nd(1) 0.014(3) .33333 .66666 .0004(1) .0123(3)
Sr(2) 0.983(3) .23884(7) -.01060(8) .2500 .0114(3)
Nd(2) 0.011(2) .23884(7) -.01060(8) .2500 .0114(3)
O(1) 1.0 .3159(7) .4835(6) .2500 .014(3)
O(2) 1.0 .5962(6) .4705(6) .2500 .016(3)
O(3) 1.0 .3405(5) .2498(4) .0671(6) .018(2)
V(1) 0.972(4) .3982(1) .3682(1) .2500 .0080(5)
F(1) 0.98(2) .0000 .0000 .2500 .023(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr(1) O(1) 6_565 2.552(3) yes
Sr(1) O(1) 5_665 2.552(3) yes
Sr(1) O(1) 1_555 2.552(3) yes
Sr(1) O(2) 3_555 2.611(4) yes
Sr(1) O(2) 2_565 2.611(4) yes
Sr(1) O(2) 7_665 2.611(4) yes
Sr(1) O(3) 2_565 2.980(4) yes
Sr(1) O(3) 3_555 2.980(4) yes
Sr(1) O(3) 7_665 2.980(4) yes
Sr(2) F(1) 1_555 2.4450(10) yes
Sr(2) O(3) 11_555 2.510(4) yes
Sr(2) O(3) 2_555 2.510(4) yes
Sr(2) O(2) 8_655 2.521(5) yes
Sr(2) O(3) 4_555 2.651(4) yes
Sr(2) O(3) 1_555 2.651(4) yes
Sr(2) O(1) 9_555 2.768(6) yes
Sr(2) O(3) 9_555 3.569(4) yes
Sr(2) O(3) 6_555 3.569(4) yes
V(1) O(1) 1_555 1.721(5) yes
V(1) O(2) 1_555 1.716(5) yes
V(1) O(3) 1_555 1.703(4) yes
V(1) O(3) 4_555 1.703(4) yes
