#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/80/2008017.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_2008017
loop_
_publ_author_name
'Jacques Barbier'
'Jean-Philippe Echard'
_publ_section_title
;
 A New Refinement of α-Sr₂P₂O₇
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800070
_journal_paper_doi               10.1107/S0108270198099181
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Sr2 P2 O7'
_chemical_formula_moiety         'O7 P2 Sr2'
_chemical_formula_structural     'O7 P2 Sr2'
_chemical_formula_sum            'O7 P2 Sr2'
_chemical_formula_weight         349.18
_chemical_name_common            'α strontium diphosphate'
_chemical_name_systematic        'α distrontium diphosphate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9459(2)
_cell_length_b                   5.4133(2)
_cell_length_c                   13.2114(3)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.75
_cell_volume                     639.79(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXL93'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measurement_device
'Siemens SMART 1K CCD area-detector and Siemens P4'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10337
_diffrn_reflns_theta_max         36.26
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    17.160
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.879
_refine_ls_extinction_coef       0.0544(12)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.248
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_restrained_S_obs      1.290
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_obs          0.0206
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0230P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0471
_refine_ls_wR_factor_obs         0.0458
_reflns_number_gt                1438
_reflns_number_total             1613
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qb0066.cif
_cod_data_source_block           qb0066
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0230P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0230P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Sr1 0.17205(2) 0.2500 0.73964(2) 0.01047(6) Uani d S 1 . Sr
Sr2 0.12579(2) 0.2500 0.413215(14) 0.01040(6) Uani d S 1 . Sr
P1 -0.03265(6) -0.2500 0.81789(4) 0.00921(10) Uani d S 1 . P
P2 -0.27636(6) -0.2500 0.96459(4) 0.00905(10) Uani d S 1 . P
O1 -0.1051(2) -0.2500 0.92982(12) 0.0136(3) Uani d S 1 . O
O2 -0.08389(13) -0.0185(2) 0.76248(8) 0.0139(2) Uani d . 1 . O
O3 -0.35377(13) -0.0195(2) 0.92370(8) 0.0138(2) Uani d . 1 . O
O4 -0.2745(2) -0.2500 1.07935(11) 0.0157(3) Uani d S 1 . O
O5 0.1341(2) -0.2500 0.83395(13) 0.0224(4) Uani d S 1 . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
O4 Sr1 O3 5_557 6_657 143.34(3)
O4 Sr1 O3 5_557 4_556 143.34(3)
O3 Sr1 O3 6_657 4_556 67.81(5)
O4 Sr1 O2 5_557 4_556 73.26(4)
O3 Sr1 O2 6_657 4_556 111.95(4)
O3 Sr1 O2 4_556 4_556 75.85(4)
O4 Sr1 O2 5_557 6_657 73.26(4)
O3 Sr1 O2 6_657 6_657 75.85(4)
O3 Sr1 O2 4_556 6_657 111.95(4)
O2 Sr1 O2 4_556 6_657 67.31(5)
O4 Sr1 O2 5_557 . 101.37(4)
O3 Sr1 O2 6_657 . 73.74(4)
O3 Sr1 O2 4_556 . 108.32(4)
O2 Sr1 O2 4_556 . 174.128(9)
O2 Sr1 O2 6_657 . 113.85(4)
O4 Sr1 O2 5_557 7_565 101.37(4)
O3 Sr1 O2 6_657 7_565 108.32(4)
O3 Sr1 O2 4_556 7_565 73.74(4)
O2 Sr1 O2 4_556 7_565 113.85(4)
O2 Sr1 O2 6_657 7_565 174.128(9)
O2 Sr1 O2 . 7_565 64.38(5)
O4 Sr1 O5 5_557 1_565 69.67(3)
O3 Sr1 O5 6_657 1_565 146.75(4)
O3 Sr1 O5 4_556 1_565 80.18(4)
O2 Sr1 O5 4_556 1_565 66.33(4)
O2 Sr1 O5 6_657 1_565 126.79(4)
O2 Sr1 O5 . 1_565 109.86(4)
O2 Sr1 O5 7_565 1_565 51.55(4)
O4 Sr1 O5 5_557 . 69.67(3)
O3 Sr1 O5 6_657 . 80.18(4)
O3 Sr1 O5 4_556 . 146.75(4)
O2 Sr1 O5 4_556 . 126.79(4)
O2 Sr1 O5 6_657 . 66.33(4)
O2 Sr1 O5 . . 51.55(4)
O2 Sr1 O5 7_565 . 109.86(4)
O5 Sr1 O5 1_565 . 128.98(6)
O4 Sr1 P1 5_557 . 84.81(3)
O3 Sr1 P1 6_657 . 76.19(3)
O3 Sr1 P1 4_556 . 129.96(3)
O2 Sr1 P1 4_556 . 152.31(3)
O2 Sr1 P1 6_657 . 90.59(3)
O2 Sr1 P1 . . 25.54(2)
O2 Sr1 P1 7_565 . 86.51(3)
O5 Sr1 P1 1_565 . 121.79(3)
O5 Sr1 P1 . . 26.03(3)
O4 Sr1 P1 5_557 1_565 84.81(3)
O3 Sr1 P1 6_657 1_565 129.96(3)
O3 Sr1 P1 4_556 1_565 76.19(3)
O2 Sr1 P1 4_556 1_565 90.59(3)
O2 Sr1 P1 6_657 1_565 152.31(3)
O2 Sr1 P1 . 1_565 86.51(3)
O2 Sr1 P1 7_565 1_565 25.54(2)
O5 Sr1 P1 1_565 1_565 26.03(3)
O5 Sr1 P1 . 1_565 121.79(3)
P1 Sr1 P1 . 1_565 104.31(2)
O4 Sr1 Sr2 5_557 2_565 45.547(13)
O3 Sr1 Sr2 6_657 2_565 153.45(3)
O3 Sr1 Sr2 4_556 2_565 97.83(3)
O2 Sr1 Sr2 4_556 2_565 41.53(2)
O2 Sr1 Sr2 6_657 2_565 90.27(3)
O2 Sr1 Sr2 . 2_565 132.80(2)
O2 Sr1 Sr2 7_565 2_565 87.44(2)
O5 Sr1 Sr2 1_565 2_565 36.75(3)
O5 Sr1 Sr2 . 2_565 115.19(3)
P1 Sr1 Sr2 . 2_565 127.279(11)
P1 Sr1 Sr2 1_565 2_565 62.106(9)
O5 Sr2 O3 2_554 4_556 107.39(4)
O5 Sr2 O3 2_554 6_657 107.39(4)
O3 Sr2 O3 4_556 6_657 68.01(5)
O5 Sr2 O2 2_554 5_556 75.21(5)
O3 Sr2 O2 4_556 5_556 172.99(3)
O3 Sr2 O2 6_657 5_556 117.81(4)
O5 Sr2 O2 2_554 3_556 75.21(5)
O3 Sr2 O2 4_556 3_556 117.81(4)
O3 Sr2 O2 6_657 3_556 172.99(4)
O2 Sr2 O2 5_556 3_556 56.11(5)
O5 Sr2 O3 2_554 2_454 145.18(3)
O3 Sr2 O3 4_556 2_454 105.99(2)
O3 Sr2 O3 6_657 2_454 76.45(4)
O2 Sr2 O3 5_556 2_454 72.83(3)
O2 Sr2 O3 3_556 2_454 97.67(3)
O5 Sr2 O3 2_554 8_565 145.18(3)
O3 Sr2 O3 4_556 8_565 76.45(4)
O3 Sr2 O3 6_657 8_565 105.99(2)
O2 Sr2 O3 5_556 8_565 97.67(3)
O2 Sr2 O3 3_556 8_565 72.83(3)
O3 Sr2 O3 2_454 8_565 54.23(5)
O5 Sr2 O4 2_554 6_667 74.57(4)
O3 Sr2 O4 4_556 6_667 54.46(4)
O3 Sr2 O4 6_657 6_667 118.71(4)
O2 Sr2 O4 5_556 6_667 121.36(4)
O2 Sr2 O4 3_556 6_667 68.14(4)
O3 Sr2 O4 2_454 6_667 135.14(4)
O3 Sr2 O4 8_565 6_667 81.00(4)
O5 Sr2 O4 2_554 6_657 74.57(4)
O3 Sr2 O4 4_556 6_657 118.71(4)
O3 Sr2 O4 6_657 6_657 54.46(4)
O2 Sr2 O4 5_556 6_657 68.14(4)
O2 Sr2 O4 3_556 6_657 121.36(4)
O3 Sr2 O4 2_454 6_657 81.00(4)
O3 Sr2 O4 8_565 6_657 135.14(4)
O4 Sr2 O4 6_667 6_657 143.32(7)
O5 Sr2 P1 2_554 5_556 79.28(4)
O3 Sr2 P1 4_556 5_556 144.62(3)
O3 Sr2 P1 6_657 5_556 144.62(3)
O2 Sr2 P1 5_556 5_556 28.65(2)
O2 Sr2 P1 3_556 5_556 28.65(2)
O3 Sr2 P1 2_454 5_556 79.33(2)
O3 Sr2 P1 8_565 5_556 79.33(2)
O4 Sr2 P1 6_667 5_556 96.64(3)
O4 Sr2 P1 6_657 5_556 96.64(3)
O5 Sr2 P2 2_554 2_454 166.26(4)
O3 Sr2 P2 4_556 2_454 83.87(3)
O3 Sr2 P2 6_657 2_454 83.87(3)
O2 Sr2 P2 5_556 2_454 92.72(3)
O2 Sr2 P2 3_556 2_454 92.72(3)
O3 Sr2 P2 2_454 2_454 28.46(3)
O3 Sr2 P2 8_565 2_454 28.46(3)
O4 Sr2 P2 6_667 2_454 107.36(4)
O4 Sr2 P2 6_657 2_454 107.36(4)
P1 Sr2 P2 5_556 2_454 86.986(14)
O5 Sr2 P2 2_554 6_667 88.61(3)
O3 Sr2 P2 4_556 6_667 27.22(3)
O3 Sr2 P2 6_657 6_667 92.08(3)
O2 Sr2 P2 5_556 6_667 148.96(3)
O2 Sr2 P2 3_556 6_667 94.50(3)
O3 Sr2 P2 2_454 6_667 126.16(3)
O3 Sr2 P2 8_565 6_667 80.54(3)
O4 Sr2 P2 6_667 6_667 27.60(3)
O4 Sr2 P2 6_657 6_667 133.22(3)
P1 Sr2 P2 5_556 6_667 123.135(8)
P2 Sr2 P2 2_454 6_667 99.022(11)
O5 P1 O2 . 7 111.47(6)
O5 P1 O2 . . 111.47(6)
O2 P1 O2 7 . 110.83(9)
O5 P1 O1 . . 105.58(9)
O2 P1 O1 7 . 108.64(6)
O2 P1 O1 . . 108.64(6)
O5 P1 Sr2 . 5_556 113.36(7)
O2 P1 Sr2 7 5_556 57.08(5)
O2 P1 Sr2 . 5_556 57.08(5)
O1 P1 Sr2 . 5_556 141.06(7)
O5 P1 Sr1 . . 60.89(3)
O2 P1 Sr1 7 . 131.76(5)
O2 P1 Sr1 . . 50.63(5)
O1 P1 Sr1 . . 119.39(3)
Sr2 P1 Sr1 5_556 . 81.353(11)
O5 P1 Sr1 . 1_545 60.89(3)
O2 P1 Sr1 7 1_545 50.63(5)
O2 P1 Sr1 . 1_545 131.76(5)
O1 P1 Sr1 . 1_545 119.39(3)
Sr2 P1 Sr1 5_556 1_545 81.353(11)
Sr1 P1 Sr1 . 1_545 104.31(2)
O4 P2 O3 . 7 111.03(6)
O4 P2 O3 . . 111.03(6)
O3 P2 O3 7 . 109.73(10)
O4 P2 O1 . . 106.07(10)
O3 P2 O1 7 . 109.45(6)
O3 P2 O1 . . 109.45(6)
O4 P2 Sr2 . 2_455 102.87(7)
O3 P2 Sr2 7 2_455 58.77(5)
O3 P2 Sr2 . 2_455 58.77(5)
O1 P2 Sr2 . 2_455 151.06(6)
O4 P2 Sr2 . 6_557 60.62(2)
O3 P2 Sr2 7 6_557 136.89(5)
O3 P2 Sr2 . 6_557 51.43(4)
O1 P2 Sr2 . 6_557 113.46(3)
Sr2 P2 Sr2 2_455 6_557 80.979(11)
O4 P2 Sr2 . 6_547 60.62(2)
O3 P2 Sr2 7 6_547 51.43(4)
O3 P2 Sr2 . 6_547 136.89(5)
O1 P2 Sr2 . 6_547 113.46(3)
Sr2 P2 Sr2 2_455 6_547 80.978(11)
Sr2 P2 Sr2 6_557 6_547 111.69(2)
P2 O1 P1 . . 130.37(11)
P1 O2 Sr1 . 6_557 135.41(7)
P1 O2 Sr2 . 5_556 94.26(5)
Sr1 O2 Sr2 6_557 5_556 97.72(4)
P1 O2 Sr1 . . 103.83(6)
Sr1 O2 Sr1 6_557 . 113.70(4)
Sr2 O2 Sr1 5_556 . 105.80(4)
P2 O3 Sr2 . 6_557 101.35(5)
P2 O3 Sr1 . 6_557 135.09(6)
Sr2 O3 Sr1 6_557 6_557 112.08(5)
P2 O3 Sr2 . 2_455 92.78(6)
Sr2 O3 Sr2 6_557 2_455 103.55(4)
Sr1 O3 Sr2 6_557 2_455 106.92(4)
P2 O4 Sr1 . 5_557 159.65(11)
P2 O4 Sr2 . 6_547 91.78(4)
Sr1 O4 Sr2 5_557 6_547 94.58(3)
P2 O4 Sr2 . 6_557 91.78(4)
Sr1 O4 Sr2 5_557 6_557 94.58(3)
Sr2 O4 Sr2 6_547 6_557 143.32(7)
P1 O5 Sr2 . 2 162.11(11)
P1 O5 Sr1 . 1_545 93.08(4)
Sr2 O5 Sr1 2 1_545 94.60(4)
P1 O5 Sr1 . . 93.08(4)
Sr2 O5 Sr1 2 . 94.60(4)
Sr1 O5 Sr1 1_545 . 128.98(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
Sr1 O4 5_557 2.561(2) ?
Sr1 O3 6_657 2.6149(11) ?
Sr1 O3 4_556 2.6149(11) ?
Sr1 O2 4_556 2.6232(12) ?
Sr1 O2 6_657 2.6232(12) ?
Sr1 O2 . 2.7289(12) ?
Sr1 O2 7_565 2.7289(12) ?
Sr1 O5 1_565 2.9990(8) ?
Sr1 O5 . 2.9990(8) ?
Sr1 P1 . 3.4276(4) ?
Sr1 P1 1_565 3.4276(4) ?
Sr1 Sr2 2_565 3.9819(2) ?
Sr2 O5 2_554 2.390(2) ?
Sr2 O3 4_556 2.6083(11) ?
Sr2 O3 6_657 2.6083(11) ?
Sr2 O2 5_556 2.6642(11) ?
Sr2 O2 3_556 2.6642(11) ?
Sr2 O3 2_454 2.7383(12) ?
Sr2 O3 8_565 2.7383(12) ?
Sr2 O4 6_667 2.8515(6) ?
Sr2 O4 6_657 2.8515(6) ?
Sr2 P1 5_556 3.1649(6) ?
Sr2 P2 2_454 3.1988(6) ?
Sr2 P2 6_667 3.2709(3) ?
P1 O5 . 1.506(2) ?
P1 O2 7 1.5219(11) ?
P1 O2 . 1.5219(11) ?
P1 O1 . 1.615(2) ?
P1 Sr2 5_556 3.1649(6) ?
P1 Sr1 1_545 3.4276(4) ?
P2 O4 . 1.516(2) ?
P2 O3 7 1.5260(12) ?
P2 O3 . 1.5260(12) ?
P2 O1 . 1.599(2) ?
P2 Sr2 2_455 3.1988(6) ?
P2 Sr2 6_557 3.2709(3) ?
P2 Sr2 6_547 3.2709(3) ?
O2 Sr1 6_557 2.6232(12) ?
O2 Sr2 5_556 2.6642(11) ?
O3 Sr2 6_557 2.6083(11) ?
O3 Sr1 6_557 2.6149(11) ?
O3 Sr2 2_455 2.7383(12) ?
O4 Sr1 5_557 2.561(2) ?
O4 Sr2 6_547 2.8515(6) ?
O4 Sr2 6_557 2.8515(6) ?
O5 Sr2 2 2.390(2) ?
O5 Sr1 1_545 2.9990(8) ?
