#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/79/2017953.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_2017953
loop_
_publ_author_name
'Hong, Jung-Hwa'
'Song, Seung-Wan'
'Hong, Seung-Tae'
_publ_section_title
;
 Strontium magnesium phosphate, Sr₂₊ₓMg~3{-~x}P₄O₁₅
 (x ∼ 0.36), from laboratory X-ray powder data
;
_journal_coeditor_code           SQ3270
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i3
_journal_paper_doi               10.1107/S0108270110047967
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Mg3 P2 O8'
_chemical_formula_moiety         'Mg3 O8 P2'
_chemical_formula_sum            'Mg3 O8 P2'
_chemical_formula_weight         262.87
_chemical_name_systematic
;
trimagnesium ocyaoxidodiphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.01(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.594(3)
_cell_length_b                   8.282(8)
_cell_length_c                   5.071(4)
_cell_measurement_temperature    296
_cell_volume                     318.2(4)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection       'COMMANDER (Bruker, 2003)'
_computing_data_reduction        'EVA (Bruker, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'GSAS (Larson & Von Dreele, 2000)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000)'
_computing_structure_solution
'SHELXS (Sheldrick, 2008) and CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    2.745
_exptl_crystal_F_000             260.0
_pd_block_id                     2010-08-25T23:07|SMPO_phase3|Jung-Hwa_Hong||
_pd_char_atten_coef_mu_obs       9.445
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.016682
_pd_meas_2theta_range_max        140.42172
_pd_meas_2theta_range_min        8.0
_pd_meas_number_of_points        7939
_pd_meas_scan_method             step
_pd_prep_temperature             296
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    667.815     2:   -121.026     3:    250.928     4:   -108.029
      5:    130.095     6:   -120.393     7:    81.5238     8:   -66.4354
      9:    31.4946    10:   -19.2674    11:    16.0150    12:   -21.1906
     13:    24.6787    14:   -7.73173    15:    5.82669    16:    7.16351
     17:    9.66948    18:    8.02466    19:    5.65618    20:    4.74674
     21:   -11.8793    22:  -0.873263    23:   -2.40368    24:   -9.55052
     25:   -6.36605    26:    6.28370    27:   -8.07052    28:    6.33955
     29:   -12.6008    30:    3.68005    31:    5.95000    32:    7.62516
     33:    1.58465    34:    5.63269    35:   -2.90398    36:    14.7130
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
Thompson <i>et al.</i>
[Thompson, P., Cox, D. E. & Hastings, J. B. (1987). <i>J. Appl.
Cryst.</i> <b>20</b>, 79--83].
Asymmetry correction of Finger <i>et al.</i>
[Finger, L. W., Cox, D. E. & Jephcoat, A. P. (1994). <i>J. Appl.
Cryst.</i> <b>27</b>, 892--900].
Microstrain broadening by Stephens
[Stephens, P. W. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 281--289].
Peak tails are ignored  where the intensity is below 0.0020 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0478
_pd_proc_ls_prof_wR_expected     0.0254
_pd_proc_ls_prof_wR_factor       0.0631
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.50
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sq3270.cif
_cod_data_source_block           phase_3
_cod_original_cell_volume        318.1(4)
_cod_database_code               2017953
_cod_database_fobs_code          2017953
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Mg Mg1 0.6095 0.1432 0.092 0.015 Uiso 1.0
Mg Mg2 0.0 0.0 0.5 0.015 Uiso 1.0
P P1 0.1996 0.1946 0.0355 0.015 Uiso 1.0
O O1 0.0589 0.1446 0.8188 0.015 Uiso 1.0
O O2 0.1262 0.1995 0.3036 0.015 Uiso 1.0
O O3 0.2592 0.3629 0.947 0.015 Uiso 1.0
O O4 0.3545 0.0759 0.0459 0.015 Uiso 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
? ? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mg1 O2 -2_554 . -2_554 83.09(6) n
O1 Mg1 O3 -2_554 . -2_554 70.19(3) n
O1 Mg1 O4 -2_665 . 1_555 94.70(4) n
O1 Mg1 O4 -2_665 . -1_655 167.723(8) n
O2 Mg1 O3 -2_554 . -2_554 127.20(3) n
O2 Mg1 O4 -2_665 . 1_555 102.03(5) n
O2 Mg1 O4 -2_665 . -1_655 109.14(6) n
O3 Mg1 O4 -2_665 . 1_555 124.19(5) n
O3 Mg1 O4 -2_665 . -1_655 101.87(2) n
O4 Mg1 O4 1_555 . -1_655 81.95(3) n
O1 Mg2 O1 1_555 . -1_556 180.0 n
O1 Mg2 O2 1_555 . 1_555 80.69(6) n
O1 Mg2 O2 1_555 . -1_556 99.31(6) n
O1 Mg2 O3 1_555 . 2_546 94.22(6) n
O1 Mg2 O3 1_555 . -2_454 85.78(6) n
O1 Mg2 O2 -1_556 . 1_555 99.31(6) n
O1 Mg2 O2 -1_556 . -1_556 80.69(6) n
O1 Mg2 O3 -1_556 . 2_546 85.78(6) n
O1 Mg2 O3 -1_556 . -2_454 94.22(6) n
O2 Mg2 O2 1_555 . -1_556 179.9802 n
O2 Mg2 O3 1_555 . 2_546 93.44(5) n
O2 Mg2 O3 1_555 . -2_454 86.56(5) n
O2 Mg2 O3 -1_556 . 2_546 86.56(5) n
O2 Mg2 O3 -1_556 . -2_454 93.44(5) n
O3 Mg2 O3 2_546 . -2_454 180.0 n
O1 P1 O2 1_554 . 1_555 111.75(5) n
O1 P1 O3 1_554 . 1_554 103.84(3) n
O1 P1 O4 1_554 . 1_555 110.24(4) n
O2 P1 O3 1_555 . 1_554 111.91(3) n
O2 P1 O4 1_555 . 1_555 108.56(4) n
O3 P1 O4 1_554 . 1_555 110.49(5) n
Mg1 O1 Mg2 -2_565 . 1_555 95.37(6) n
Mg1 O1 P1 -2_456 . 1_556 91.20(4) n
Mg2 O1 P1 1_555 . 1_556 146.12(2) n
Mg1 O2 Mg2 -2_565 . 1_555 96.24(6) n
Mg1 O2 P1 -2_456 . 1_555 137.36(3) n
Mg2 O2 P1 1_555 . 1_555 126.38(3) n
Mg1 O3 Mg2 -2_565 . 2_556 122.25(4) n
Mg1 O3 P1 -2_456 . 1_556 94.41(2) n
Mg2 O3 P1 2_556 . 1_556 134.78(3) n
Mg1 O4 Mg1 1_555 . -1_655 98.05(3) n
Mg1 O4 P1 1_555 . 1_555 123.83(4) n
Mg1 O4 P1 -1_655 . 1_555 134.78(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O1 . -2_554 2.1496(14) n
Mg1 O2 . -2_554 1.9692(11) n
Mg1 O3 . -2_554 2.0613(16) n
Mg1 O4 . 1_555 2.0128(9) n
Mg1 O4 . -1_655 1.9706(16) n
Mg2 O1 . 1_555 2.0363(12) n
Mg2 O1 . -1_556 2.0363(12) n
Mg2 O2 . 1_555 2.1849(13) n
Mg2 O2 . -1_556 2.1849(13) n
Mg2 O3 . 2_546 2.1532(9) n
Mg2 O3 . -2_454 2.1532(9) n
P1 O1 . 1_554 1.5350(11) n
P1 O2 . 1_555 1.5055(11) n
P1 O3 . 1_554 1.5419(12) n
P1 O4 . 1_555 1.5310(7) n
O1 Mg1 . -2_455 2.1496(14) n
O1 Mg2 . 1_555 2.0363(12) n
O1 P1 . 1_556 1.5350(11) n
O2 Mg1 . -2_455 1.9692(11) n
O2 Mg2 . 1_555 2.1849(13) n
O2 P1 . 1_555 1.5055(11) n
O3 Mg1 . -2_455 2.0613(16) n
O3 Mg2 . 2_556 2.1532(9) n
O3 P1 . 1_556 1.5419(12) n
O4 Mg1 . 1_555 2.0128(9) n
O4 Mg1 . -1_655 1.9706(16) n
O4 P1 . 1_555 1.5310(7) n
loop_
_pd_block_diffractogram_id
2010-08-25T23:07|SMPO_H_01|Jung-Hwa_Hong|Bruker_AXS_D8_Advance_Vario
loop_
_pd_phase_mass_%
0.86(5)
