#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/02/2240205.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_2240205
loop_
_publ_author_name
'Hennings, Erik'
'Schmidt, Horst'
'Voigt, Wolfgang'
_publ_section_title
;
 Crystal structures of Sr(ClO₄)₂·3H₂O,
 Sr(ClO₄)₂·4H₂O and Sr(ClO₄)₂·9H₂O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              510
_journal_page_last               514
_journal_paper_doi               10.1107/S1600536814024726
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sr (Cl O4)2 (H2 O)4]'
_chemical_formula_moiety         '2(Cl O4), 4(H2 O), Sr'
_chemical_formula_sum            'Cl2 H8 O12 Sr'
_chemical_formula_weight         358.58
_chemical_name_common            'strontium perchlorate tetrahydrate'
_chemical_name_systematic
;
Di-μ-aqua-bis(triaquadiperchloratostrontium)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                86.674(7)
_cell_angle_beta                 86.291(7)
_cell_angle_gamma                72.027(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1571(6)
_cell_length_b                   7.3942(6)
_cell_length_c                   10.0231(9)
_cell_measurement_reflns_used    16929
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.14
_cell_volume                     503.09(8)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0070
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10691
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.580
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    5.944
_exptl_absorpt_correction_T_max  0.3832
_exptl_absorpt_correction_T_min  0.1874
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.151
_refine_ls_extinction_coef       0.034(2)
_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    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0332P)²+1.7614P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                2650
_reflns_number_total             2818
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm5080sup1.cif
_cod_data_source_block           SrClO4_4H2O_150K
_cod_database_code               2240205
_cod_database_fobs_code          2240205
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           .000002012
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Sr Sr1 0.53930(4) 0.92911(3) 0.72424(2) 0.01180(9) Uani d 1
Cl Cl1 0.97143(9) 1.15488(9) 0.70369(6) 0.01360(14) Uani d 1
Cl Cl2 0.35731(9) 0.48563(9) 0.78026(6) 0.01327(14) Uani d 1
O O11 0.3252(4) 0.9281(3) 0.9363(2) 0.0214(4) Uani d 1
O O9 0.7828(3) 0.7469(3) 0.9095(2) 0.0179(4) Uani d 1
O O12 0.5409(3) 1.1774(3) 0.5157(2) 0.0153(4) Uani d 1
O O10 0.8215(3) 0.6788(3) 0.6077(2) 0.0184(4) Uani d 1
O O4 0.8716(3) 1.2814(3) 0.5953(2) 0.0196(4) Uani d 1
O O8 0.2149(3) 0.5654(3) 0.8872(2) 0.0225(5) Uani d 1
O O6 0.4501(3) 0.2861(3) 0.8128(2) 0.0194(4) Uani d 1
O O5 0.5058(3) 0.5815(3) 0.7694(2) 0.0218(5) Uani d 1
O O2 1.1720(3) 1.0650(3) 0.6579(2) 0.0223(5) Uani d 1
O O3 0.8764(4) 1.0108(3) 0.7327(3) 0.0264(5) Uani d 1
O O1 0.9628(4) 1.2609(4) 0.8192(3) 0.0306(6) Uani d 1
O O7 0.2630(4) 0.5075(4) 0.6555(2) 0.0254(5) Uani d 1
H H11A 0.287(7) 0.835(5) 0.962(5) 0.044(15) Uiso d 1
H H11B 0.271(6) 1.025(4) 0.981(4) 0.029(11) Uiso d 1
H H12B 0.637(4) 1.218(6) 0.524(5) 0.031(12) Uiso d 1
H H12A 0.437(4) 1.267(4) 0.531(4) 0.025(11) Uiso d 1
H H10A 0.926(4) 0.690(8) 0.570(5) 0.044(14) Uiso d 1
H H10B 0.841(9) 0.561(2) 0.619(6) 0.065(19) Uiso d 1
H H9B 0.757(8) 0.662(6) 0.960(4) 0.048(15) Uiso d 1
H H9A 0.903(2) 0.707(6) 0.888(5) 0.031(12) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O11 Sr1 O10 . . 134.33(7)
O11 Sr1 O2 . 1_455 72.84(8)
O10 Sr1 O2 . 1_455 128.32(8)
O11 Sr1 O9 . . 74.35(7)
O10 Sr1 O9 . . 72.64(7)
O2 Sr1 O9 1_455 . 146.33(7)
O11 Sr1 O5 . . 71.31(7)
O10 Sr1 O5 . . 68.57(7)
O2 Sr1 O5 1_455 . 91.52(8)
O9 Sr1 O5 . . 70.82(7)
O11 Sr1 O3 . . 120.25(8)
O10 Sr1 O3 . . 69.06(8)
O2 Sr1 O3 1_455 . 144.07(7)
O9 Sr1 O3 . . 62.77(7)
O5 Sr1 O3 . . 124.01(7)
O11 Sr1 O12 . . 135.63(7)
O10 Sr1 O12 . . 89.75(7)
O2 Sr1 O12 1_455 . 74.61(7)
O9 Sr1 O12 . . 137.04(7)
O5 Sr1 O12 . . 138.82(7)
O3 Sr1 O12 . . 74.40(7)
O11 Sr1 O6 . 1_565 75.27(7)
O10 Sr1 O6 . 1_565 140.31(7)
O2 Sr1 O6 1_455 1_565 80.03(8)
O9 Sr1 O6 . 1_565 98.83(7)
O5 Sr1 O6 . 1_565 146.54(7)
O3 Sr1 O6 . 1_565 72.64(8)
O12 Sr1 O6 . 1_565 70.06(6)
O11 Sr1 O12 . 2_676 123.23(7)
O10 Sr1 O12 . 2_676 64.54(7)
O2 Sr1 O12 1_455 2_676 64.25(7)
O9 Sr1 O12 . 2_676 132.16(7)
O5 Sr1 O12 . 2_676 74.43(7)
O3 Sr1 O12 . 2_676 116.35(8)
O12 Sr1 O12 . 2_676 64.57(7)
O6 Sr1 O12 1_565 2_676 127.67(7)
O11 Sr1 Sr1 . 2_676 138.29(6)
O10 Sr1 Sr1 . 2_676 75.06(5)
O2 Sr1 Sr1 1_455 2_676 65.53(5)
O9 Sr1 Sr1 . 2_676 146.06(5)
O5 Sr1 Sr1 . 2_676 106.51(5)
O3 Sr1 Sr1 . 2_676 96.03(6)
O12 Sr1 Sr1 . 2_676 32.42(4)
O6 Sr1 Sr1 1_565 2_676 99.31(5)
O12 Sr1 Sr1 2_676 2_676 32.15(4)
O1 Cl1 O3 . . 110.34(17)
O1 Cl1 O2 . . 111.09(16)
O3 Cl1 O2 . . 108.88(15)
O1 Cl1 O4 . . 109.88(15)
O3 Cl1 O4 . . 108.60(14)
O2 Cl1 O4 . . 107.99(13)
O7 Cl2 O5 . . 109.56(15)
O7 Cl2 O6 . . 110.02(14)
O5 Cl2 O6 . . 108.81(14)
O7 Cl2 O8 . . 110.49(15)
O5 Cl2 O8 . . 109.30(14)
O6 Cl2 O8 . . 108.63(14)
Sr1 O12 Sr1 . 2_676 115.43(7)
Cl2 O6 Sr1 . 1_545 144.85(13)
Cl2 O5 Sr1 . . 140.13(14)
Cl1 O2 Sr1 . 1_655 146.10(14)
Cl1 O3 Sr1 . . 144.73(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O11 . 2.540(2)
Sr1 O10 . 2.551(2)
Sr1 O2 1_455 2.623(2)
Sr1 O9 . 2.642(2)
Sr1 O5 . 2.665(2)
Sr1 O3 . 2.669(2)
Sr1 O12 . 2.703(2)
Sr1 O6 1_565 2.706(2)
Sr1 O12 2_676 2.723(2)
Sr1 Sr1 2_676 4.5867(6)
Cl1 O1 . 1.423(2)
Cl1 O3 . 1.438(2)
Cl1 O2 . 1.441(2)
Cl1 O4 . 1.461(2)
Cl2 O7 . 1.437(2)
Cl2 O5 . 1.444(2)
Cl2 O6 . 1.446(2)
Cl2 O8 . 1.448(2)
O12 Sr1 2_676 2.723(2)
O6 Sr1 1_545 2.706(2)
O2 Sr1 1_655 2.623(2)
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
O9 H9A O8 1_655 0.838(10) 2.152(17) 2.966(3) 164(4)
O9 H9B O8 2_667 0.839(10) 2.18(2) 2.986(3) 161(5)
O10 H10B O4 1_545 0.838(10) 2.039(19) 2.858(3) 165(6)
O10 H10A O4 2_776 0.841(10) 2.17(2) 2.967(3) 157(5)
O11 H11B O9 2_677 0.838(10) 1.992(16) 2.809(3) 164(4)
O11 H11A O8 . 0.838(10) 2.38(3) 3.093(3) 143(5)
O12 H12A O7 1_565 0.840(10) 2.23(2) 2.986(3) 150(4)
O12 H12A O10 2_676 0.840(10) 2.31(4) 2.820(3) 120(3)
O12 H12B O4 . 0.839(10) 2.060(17) 2.875(3) 164(5)
