#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/00/2300003.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_2300003
loop_
_publ_author_name
'Bolte, Michael'
_publ_section_title
;
 TWINLAW and HKLF5: two programs for the handling of
 non-merohedral twins
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              162
_journal_page_last               165
_journal_paper_doi               10.1107/S0021889803027146
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'Sr 2+, 2(H2 P O4 ) -, H2 O'
_chemical_formula_sum            'H6 O9 P2 Sr'
_chemical_formula_weight         299.61
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.560(12)
_cell_angle_beta                 95.542(12)
_cell_angle_gamma                114.013(11)
_cell_formula_units_Z            2
_cell_length_a                   5.7491(8)
_cell_length_b                   6.4104(9)
_cell_length_c                   12.1002(17)
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.3
_cell_volume                     402.91(11)
_computing_cell_refinement       X-Area
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        X-Area
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1915
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.106
_exptl_absorpt_correction_T_max  0.7642
_exptl_absorpt_correction_T_min  0.3611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.722
_refine_ls_extinction_coef       0.073(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1047P)²+1.6546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1776
_reflns_number_total             1915
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dd5003.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        402.91(10)
_cod_database_code               2300003
_cod_database_fobs_code          2300003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sr1 0.46262(9) 0.22456(9) 0.38965(4) 0.0133(2) Uani d . 1 . . Sr
O1 0.5920(8) 0.9954(8) 0.2346(4) 0.0179(9) Uani d D 1 . . O
H1A 0.498(14) 0.879(9) 0.190(6) 0.022 Uiso d D 1 . . H
H1B 0.675(15) 1.084(12) 0.190(6) 0.022 Uiso d D 1 . . H
P1 -0.0286(3) 0.7215(3) 0.39972(12) 0.0139(3) Uani d . 1 . . P
P2 0.2259(3) 0.3903(3) 0.12194(12) 0.0145(4) Uani d . 1 . . P
O11 -0.0158(8) 0.9070(8) 0.3165(4) 0.0178(9) Uani d . 1 . . O
O12 -0.2545(8) 0.6643(8) 0.4629(4) 0.0178(9) Uani d . 1 . . O
O13 0.2380(8) 0.8216(7) 0.4615(4) 0.0166(9) Uani d . 1 . . O
O14 -0.0882(8) 0.4897(7) 0.3255(4) 0.0174(9) Uani d . 1 . . O
O21 -0.0721(9) 0.2547(8) 0.0861(4) 0.0203(9) Uani d . 1 . . O
O22 0.3205(8) 0.6205(8) 0.0740(4) 0.0170(9) Uani d . 1 . . O
O23 0.2681(8) 0.4053(8) 0.2479(4) 0.0176(9) Uani d . 1 . . O
O24 0.3581(9) 0.2409(8) 0.0739(4) 0.0211(9) Uani d . 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'
H H 0.0000 0.0000 '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
O12 Sr1 O13 2_566 2_666 88.47(15)
O12 Sr1 O23 2_566 . 90.61(15)
O13 Sr1 O23 2_666 . 161.28(15)
O12 Sr1 O13 2_566 1_545 81.60(15)
O13 Sr1 O13 2_666 1_545 70.77(15)
O23 Sr1 O13 . 1_545 127.55(14)
O12 Sr1 O1 2_566 1_545 164.86(15)
O13 Sr1 O1 2_666 1_545 92.01(14)
O23 Sr1 O1 . 1_545 93.70(14)
O13 Sr1 O1 1_545 1_545 84.28(14)
O12 Sr1 O12 2_566 1_655 72.06(16)
O13 Sr1 O12 2_666 1_655 80.82(14)
O23 Sr1 O12 . 1_655 81.12(15)
O13 Sr1 O12 1_545 1_655 141.54(14)
O1 Sr1 O12 1_545 1_655 122.95(13)
O12 Sr1 O14 2_566 1_655 126.05(14)
O13 Sr1 O14 2_666 1_655 80.12(14)
O23 Sr1 O14 . 1_655 85.36(14)
O13 Sr1 O14 1_545 1_655 139.44(14)
O1 Sr1 O14 1_545 1_655 68.84(13)
O12 Sr1 O14 1_655 1_655 54.14(13)
O12 Sr1 O11 2_566 1_545 83.91(14)
O13 Sr1 O11 2_666 1_545 124.57(14)
O23 Sr1 O11 . 1_545 73.86(14)
O13 Sr1 O11 1_545 1_545 53.80(13)
O1 Sr1 O11 1_545 1_545 83.37(14)
O12 Sr1 O11 1_655 1_545 144.95(14)
O14 Sr1 O11 1_655 1_545 144.09(14)
O12 Sr1 P1 2_566 1_655 98.14(11)
O13 Sr1 P1 2_666 1_655 79.17(10)
O23 Sr1 P1 . 1_655 82.45(11)
O13 Sr1 P1 1_545 1_655 149.94(10)
O1 Sr1 P1 1_545 1_655 96.81(10)
O12 Sr1 P1 1_655 1_655 26.16(9)
O14 Sr1 P1 1_655 1_655 27.98(9)
O11 Sr1 P1 1_545 1_655 156.26(10)
O12 Sr1 P1 2_566 1_545 80.18(11)
O13 Sr1 P1 2_666 1_545 96.48(10)
O23 Sr1 P1 . 1_545 101.78(11)
O13 Sr1 P1 1_545 1_545 25.77(9)
O1 Sr1 P1 1_545 1_545 84.73(10)
O12 Sr1 P1 1_655 1_545 152.14(10)
O14 Sr1 P1 1_655 1_545 153.11(10)
O11 Sr1 P1 1_545 1_545 28.13(10)
P1 Sr1 P1 1_655 1_545 175.42(5)
O12 Sr1 Sr1 2_566 2_666 37.60(11)
O13 Sr1 Sr1 2_666 2_666 83.21(10)
O23 Sr1 Sr1 . 2_666 84.68(10)
O13 Sr1 Sr1 1_545 2_666 114.54(10)
O1 Sr1 Sr1 1_545 2_666 157.36(10)
O12 Sr1 Sr1 1_655 2_666 34.46(9)
O14 Sr1 Sr1 1_655 2_666 88.52(9)
O11 Sr1 Sr1 1_545 2_666 117.51(10)
P1 Sr1 Sr1 1_655 2_666 60.56(3)
P1 Sr1 Sr1 1_545 2_666 117.75(3)
O12 Sr1 Sr1 2_566 2_656 83.81(11)
O13 Sr1 Sr1 2_666 2_656 36.48(10)
O23 Sr1 Sr1 . 2_656 161.60(11)
O13 Sr1 Sr1 1_545 2_656 34.29(9)
O1 Sr1 Sr1 1_545 2_656 87.60(10)
O12 Sr1 Sr1 1_655 2_656 113.44(10)
O14 Sr1 Sr1 1_655 2_656 112.08(10)
O11 Sr1 Sr1 1_545 2_656 88.09(10)
P1 Sr1 Sr1 1_655 2_656 115.65(3)
P1 Sr1 Sr1 1_545 2_656 60.02(3)
Sr1 Sr1 Sr1 2_666 2_656 101.01(2)
Sr1 O1 H1A 1_565 . 130(6)
Sr1 O1 H1B 1_565 . 110(6)
H1A O1 H1B . . 101(8)
O13 P1 O12 . . 119.9(3)
O13 P1 O14 . . 111.7(2)
O12 P1 O14 . . 104.0(2)
O13 P1 O11 . . 102.3(2)
O12 P1 O11 . . 111.5(3)
O14 P1 O11 . . 106.9(2)
O13 P1 Sr1 . 1_455 134.59(18)
O12 P1 Sr1 . 1_455 51.41(18)
O14 P1 Sr1 . 1_455 52.57(16)
O11 P1 Sr1 . 1_455 122.63(17)
O13 P1 Sr1 . 1_565 49.63(17)
O12 P1 Sr1 . 1_565 129.84(19)
O14 P1 Sr1 . 1_565 125.89(17)
O11 P1 Sr1 . 1_565 52.95(16)
Sr1 P1 Sr1 1_455 1_565 175.41(5)
O23 P2 O22 . . 115.2(3)
O23 P2 O24 . . 108.1(3)
O22 P2 O24 . . 110.0(3)
O23 P2 O21 . . 106.1(2)
O22 P2 O21 . . 109.6(3)
O24 P2 O21 . . 107.5(3)
P1 O11 Sr1 . 1_565 98.9(2)
P1 O12 Sr1 . 2_566 149.3(3)
P1 O12 Sr1 . 1_455 102.4(2)
Sr1 O12 Sr1 2_566 1_455 107.94(16)
P1 O13 Sr1 . 2_666 145.9(3)
P1 O13 Sr1 . 1_565 104.6(2)
Sr1 O13 Sr1 2_666 1_565 109.23(15)
P1 O14 Sr1 . 1_455 99.5(2)
P2 O23 Sr1 . . 135.5(3)
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 O12 2_566 2.464(4) ?
Sr1 O13 2_666 2.485(4) ?
Sr1 O23 . 2.543(4) ?
Sr1 O13 1_545 2.622(4) ?
Sr1 O1 1_545 2.654(5) ?
Sr1 O12 1_655 2.657(5) ?
Sr1 O14 1_655 2.672(4) ?
Sr1 O11 1_545 2.691(4) ?
Sr1 P1 1_655 3.3191(16) ?
Sr1 P1 1_545 3.3308(16) ?
Sr1 Sr1 2_666 4.1423(12) ?
Sr1 Sr1 2_656 4.1648(12) ?
O1 Sr1 1_565 2.654(5) ?
O1 H1A . 0.841(10) ?
O1 H1B . 0.840(10) ?
P1 O13 . 1.496(4) ?
P1 O12 . 1.498(4) ?
P1 O14 . 1.579(4) ?
P1 O11 . 1.589(5) ?
P1 Sr1 1_455 3.3191(16) ?
P1 Sr1 1_565 3.3307(16) ?
P2 O23 . 1.510(4) ?
P2 O22 . 1.525(5) ?
P2 O24 . 1.562(5) ?
P2 O21 . 1.574(5) ?
O11 Sr1 1_565 2.691(4) ?
O12 Sr1 2_566 2.464(4) ?
O12 Sr1 1_455 2.657(5) ?
O13 Sr1 2_666 2.485(4) ?
O13 Sr1 1_565 2.622(4) ?
O14 Sr1 1_455 2.672(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O22 . 0.841(10) 1.952(17) 2.788(6) 172(8)
O1 H1B O21 1_665 0.840(10) 2.03(2) 2.855(6) 166(8)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O13 P1 O11 Sr1 . 1_565 -5.0(3)
O12 P1 O11 Sr1 . 1_565 124.4(2)
O14 P1 O11 Sr1 . 1_565 -122.5(2)
Sr1 P1 O11 Sr1 1_455 1_565 -178.53(6)
O13 P1 O12 Sr1 . 2_566 46.3(6)
O14 P1 O12 Sr1 . 2_566 172.0(5)
O11 P1 O12 Sr1 . 2_566 -73.1(6)
Sr1 P1 O12 Sr1 1_455 2_566 171.6(7)
Sr1 P1 O12 Sr1 1_565 2_566 -14.1(7)
O13 P1 O12 Sr1 . 1_455 -125.2(2)
O14 P1 O12 Sr1 . 1_455 0.4(3)
O11 P1 O12 Sr1 . 1_455 115.3(2)
Sr1 P1 O12 Sr1 1_565 1_455 174.30(7)
O12 P1 O13 Sr1 . 2_666 54.7(6)
O14 P1 O13 Sr1 . 2_666 -67.2(5)
O11 P1 O13 Sr1 . 2_666 178.7(4)
Sr1 P1 O13 Sr1 1_455 2_666 -9.0(6)
Sr1 P1 O13 Sr1 1_565 2_666 173.4(6)
O12 P1 O13 Sr1 . 1_565 -118.7(3)
O14 P1 O13 Sr1 . 1_565 119.4(2)
O11 P1 O13 Sr1 . 1_565 5.3(3)
Sr1 P1 O13 Sr1 1_455 1_565 177.57(8)
O13 P1 O14 Sr1 . 1_455 130.3(2)
O12 P1 O14 Sr1 . 1_455 -0.4(3)
O11 P1 O14 Sr1 . 1_455 -118.5(2)
Sr1 P1 O14 Sr1 1_565 1_455 -174.61(7)
O22 P2 O23 Sr1 . . -129.4(3)
O24 P2 O23 Sr1 . . -6.0(4)
O21 P2 O23 Sr1 . . 109.1(4)
O12 Sr1 O23 P2 2_566 . -163.5(4)
O13 Sr1 O23 P2 2_666 . 109.5(5)
O13 Sr1 O23 P2 1_545 . -83.6(4)
O1 Sr1 O23 P2 1_545 . 2.0(4)
O12 Sr1 O23 P2 1_655 . 124.8(4)
O14 Sr1 O23 P2 1_655 . 70.4(4)
O11 Sr1 O23 P2 1_545 . -80.0(4)
P1 Sr1 O23 P2 1_655 . 98.4(4)
P1 Sr1 O23 P2 1_545 . -83.4(4)
Sr1 Sr1 O23 P2 2_666 . 159.3(4)
Sr1 Sr1 O23 P2 2_656 . -91.6(4)
