##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[tetraaqua(μ₈-butane-1,2,3,4-tetracarboxylato)distrontium]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H7 O6 Sr'
_chemical_formula_sum     'C8 H14 O12 Sr2'
_chemical_formula_iupac     '[Sr2 (C8 H6 O8) (H2 O)4)]'
_chemical_formula_weight     477.44
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.7085(4)
_cell_length_b     7.9671(4)
_cell_length_c     10.0697(4)
_cell_angle_alpha     90.00
_cell_angle_beta     95.409(2)
_cell_angle_gamma     90.00
_cell_volume     695.54(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4783
_cell_measurement_theta_min     2.9579
_cell_measurement_theta_max     28.5183
_cell_measurement_temperature     296(2)
_exptl_crystal_description     tabular
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     2.280
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     468
_exptl_absorpt_coefficient_mu     7.732
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2010)'
_exptl_absorpt_correction_T_min     0.2481
_exptl_absorpt_correction_T_max     0.4330
_exptl_special_details     ?
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     8.3333
_diffrn_reflns_number     7782
_diffrn_reflns_av_R_equivalents     0.0721
_diffrn_reflns_av_sigmaI/netI     0.0476
_diffrn_reflns_theta_min     2.96
_diffrn_reflns_theta_max     28.73
_diffrn_reflns_theta_full     25.24
_diffrn_measured_fraction_theta_max     0.964
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1746
_reflns_number_gt     1443
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0373
_refine_ls_R_factor_gt     0.0277
_refine_ls_wR_factor_gt     0.0589
_refine_ls_wR_factor_ref     0.0610
_refine_ls_goodness_of_fit_ref     0.969
_refine_ls_restrained_S_all     0.969
_refine_ls_number_reflns     1746
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.584
_refine_diff_density_min     -0.457
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         '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'
    'Sr' 'Sr' -1.5307 3.2498
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2010)'
_computing_cell_refinement     'SAINT (Bruker, 2010)'
_computing_data_reduction     'SAINT (Bruker, 2010)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2010)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Sr Sr1 0.22086(2) 0.04306(3) 0.60530(2) 0.01806(9) Uani d . 1 1 . .
    O O3 0.2772(2) -0.0137(3) 0.36082(19) 0.0333(5) Uani d . 1 1 . .
    O O1W 0.0092(2) 0.0561(3) 0.7699(2) 0.0285(5) Uani d . 1 1 . .
    H H1WA -0.0857 0.0434 0.7437 0.043 Uiso d . 1 1 . .
    H H1WB 0.0108 0.1483 0.8122 0.043 Uiso d . 1 1 . .
    O O2W 0.4040(2) 0.2833(3) 0.5536(2) 0.0405(6) Uani d . 1 1 . .
    H H2WA 0.4624 0.2227 0.5104 0.061 Uiso d . 1 1 . .
    H H2WB 0.4420 0.3623 0.6089 0.061 Uiso d . 1 1 . .
    O O1 0.5067(2) -0.3138(2) 0.03110(18) 0.0249(4) Uani d . 1 1 . .
    O O2 0.69087(19) -0.2208(3) 0.17764(18) 0.0249(4) Uani d . 1 1 . .
    O O4 0.5123(2) 0.0870(3) 0.34605(19) 0.0281(5) Uani d . 1 1 . .
    C C1 0.3872(3) 0.0252(4) 0.2949(2) 0.0194(5) Uani d . 1 1 . .
    C C2 0.3645(3) 0.0043(4) 0.1447(2) 0.0202(6) Uani d . 1 1 . .
    H H2A 0.3107 0.1013 0.1075 0.024 Uiso d R 1 1 . .
    H H2B 0.3001 -0.0920 0.1243 0.024 Uiso d R 1 1 . .
    C C3 0.5739(3) -0.1966(4) 0.0963(2) 0.0183(5) Uani d . 1 1 . .
    C C4 0.5134(3) -0.0185(4) 0.0755(2) 0.0174(5) Uani d . 1 1 . .
    H H4A 0.5914 0.0597 0.1156 0.021 Uiso calc R 1 1 . .
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
    Sr1 0.01577(12) 0.01900(17) 0.01883(12) -0.00105(10) -0.00146(8)
                                                                    -0.00014(10)
    O3 0.0215(9) 0.0593(17) 0.0201(9) -0.0077(9) 0.0072(8) -0.0053(9)
    O1W 0.0222(9) 0.0352(14) 0.0281(10) 0.0005(8) 0.0025(8) -0.0077(9)
    O2W 0.0443(12) 0.0363(15) 0.0418(12) -0.0080(11) 0.0088(10) -0.0065(11)
    O1 0.0272(9) 0.0188(12) 0.0268(9) -0.0009(8) -0.0074(8) -0.0012(8)
    O2 0.0249(9) 0.0185(11) 0.0295(10) 0.0031(8) -0.0080(8) -0.0007(8)
    O4 0.0196(9) 0.0405(15) 0.0237(9) -0.0016(8) -0.0004(7) -0.0038(9)
    C1 0.0171(11) 0.0219(16) 0.0193(12) 0.0025(11) 0.0027(9) 0.0002(11)
    C2 0.0157(11) 0.0272(17) 0.0177(11) -0.0007(10) 0.0016(9) 0.0003(11)
    C3 0.0181(11) 0.0195(16) 0.0176(11) -0.0007(10) 0.0029(9) 0.0026(10)
    C4 0.0182(11) 0.0195(16) 0.0144(11) -0.0016(10) 0.0016(9) -0.0024(10)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 3_656 2.5491(18) ?
    Sr1 O1 2 2.5690(17) ?
    Sr1 O2W . 2.576(2) ?
    Sr1 O1W . 2.5946(19) ?
    Sr1 O3 . 2.5948(19) ?
    Sr1 O2 3_656 2.6565(18) ?
    Sr1 O1 4_556 2.6666(18) ?
    Sr1 O2 4_556 2.688(2) ?
    Sr1 C3 4_556 3.040(3) ?
    Sr1 H2WA . 2.7869 ?
    O3 C1 . 1.254(3) ?
    O1W H1WA . 0.8501 ?
    O1W H1WB . 0.8483 ?
    O2W H2WA . 0.8499 ?
    O2W H2WB . 0.8836 ?
    O1 C3 . 1.254(3) ?
    O1 Sr1 2_545 2.5689(17) ?
    O1 Sr1 4_655 2.6666(18) ?
    O2 C3 . 1.260(3) ?
    O2 Sr1 3_656 2.6565(18) ?
    O2 Sr1 4_655 2.688(2) ?
    O4 C1 . 1.260(3) ?
    O4 Sr1 3_656 2.5492(18) ?
    C1 C2 . 1.516(3) ?
    C2 C4 . 1.540(3) ?
    C2 H2A . 0.9615 ?
    C2 H2B . 0.9614 ?
    C3 C4 . 1.521(4) ?
    C3 Sr1 4_655 3.040(3) ?
    C4 C4 3_655 1.544(5) ?
    C4 H4A . 0.9800 ?
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
    _geom_angle_publ_flag
    O4 Sr1 O1 3_656 2 157.86(6) ?
    O4 Sr1 O2W 3_656 . 76.72(7) ?
    O1 Sr1 O2W 2 . 91.33(6) ?
    O4 Sr1 O1W 3_656 . 125.67(6) ?
    O1 Sr1 O1W 2 . 76.42(6) ?
    O2W Sr1 O1W . . 126.16(7) ?
    O4 Sr1 O3 3_656 . 82.01(6) ?
    O1 Sr1 O3 2 . 77.02(6) ?
    O2W Sr1 O3 . . 76.20(7) ?
    O1W Sr1 O3 . . 145.32(6) ?
    O4 Sr1 O2 3_656 3_656 82.57(6) ?
    O1 Sr1 O2 2 3_656 110.61(6) ?
    O2W Sr1 O2 . 3_656 68.51(6) ?
    O1W Sr1 O2 . 3_656 67.72(6) ?
    O3 Sr1 O2 . 3_656 143.85(6) ?
    O4 Sr1 O1 3_656 4_556 112.11(6) ?
    O1 Sr1 O1 2 4_556 70.75(7) ?
    O2W Sr1 O1 . 4_556 151.93(6) ?
    O1W Sr1 O1 . 4_556 71.71(6) ?
    O3 Sr1 O1 . 4_556 78.74(6) ?
    O2 Sr1 O1 3_656 4_556 137.41(6) ?
    O4 Sr1 O2 3_656 4_556 70.72(6) ?
    O1 Sr1 O2 2 4_556 118.62(5) ?
    O2W Sr1 O2 . 4_556 147.38(6) ?
    O1W Sr1 O2 . 4_556 76.83(6) ?
    O3 Sr1 O2 . 4_556 97.05(7) ?
    O2 Sr1 O2 3_656 4_556 108.31(3) ?
    O1 Sr1 O2 4_556 4_556 48.59(5) ?
    O4 Sr1 C3 3_656 4_556 90.58(7) ?
    O1 Sr1 C3 2 4_556 94.92(6) ?
    O2W Sr1 C3 . 4_556 159.30(7) ?
    O1W Sr1 C3 . 4_556 74.52(6) ?
    O3 Sr1 C3 . 4_556 86.00(7) ?
    O2 Sr1 C3 3_656 4_556 126.65(6) ?
    O1 Sr1 C3 4_556 4_556 24.28(6) ?
    O2 Sr1 C3 4_556 4_556 24.44(6) ?
    O4 Sr1 Sr1 3_656 3_556 142.42(5) ?
    O1 Sr1 Sr1 2 3_556 36.13(4) ?
    O2W Sr1 Sr1 . 3_556 124.41(5) ?
    O1W Sr1 Sr1 . 3_556 70.29(4) ?
    O3 Sr1 Sr1 . 3_556 75.10(4) ?
    O2 Sr1 Sr1 3_656 3_556 132.19(4) ?
    O1 Sr1 Sr1 4_556 3_556 34.62(4) ?
    O2 Sr1 Sr1 4_556 3_556 82.83(3) ?
    C3 Sr1 Sr1 4_556 3_556 58.82(5) ?
    O4 Sr1 H2WA 3_656 . 64.6 ?
    O1 Sr1 H2WA 2 . 99.1 ?
    O2W Sr1 H2WA . . 17.7 ?
    O1W Sr1 H2WA . . 143.4 ?
    O3 Sr1 H2WA . . 63.1 ?
    O2 Sr1 H2WA 3_656 . 80.7 ?
    O1 Sr1 H2WA 4_556 . 141.8 ?
    O2 Sr1 H2WA 4_556 . 132.8 ?
    C3 Sr1 H2WA 4_556 . 141.7 ?
    Sr1 Sr1 H2WA 3_556 . 125.9 ?
    C1 O3 Sr1 . . 132.92(17) ?
    Sr1 O1W H1WA . . 121.7 ?
    Sr1 O1W H1WB . . 112.2 ?
    H1WA O1W H1WB . . 103.2 ?
    Sr1 O2W H2WA . . 95.3 ?
    Sr1 O2W H2WB . . 127.1 ?
    H2WA O2W H2WB . . 121.4 ?
    C3 O1 Sr1 . 2_545 155.35(16) ?
    C3 O1 Sr1 . 4_655 94.78(14) ?
    Sr1 O1 Sr1 2_545 4_655 109.25(7) ?
    C3 O2 Sr1 . 3_656 127.36(17) ?
    C3 O2 Sr1 . 4_655 93.61(16) ?
    Sr1 O2 Sr1 3_656 4_655 134.76(7) ?
    C1 O4 Sr1 . 3_656 131.09(19) ?
    O3 C1 O4 . . 123.7(2) ?
    O3 C1 C2 . . 117.8(2) ?
    O4 C1 C2 . . 118.5(2) ?
    C1 C2 C4 . . 115.4(2) ?
    C1 C2 H2A . . 108.3 ?
    C4 C2 H2A . . 108.6 ?
    C1 C2 H2B . . 108.6 ?
    C4 C2 H2B . . 108.0 ?
    H2A C2 H2B . . 107.8 ?
    O1 C3 O2 . . 122.4(2) ?
    O1 C3 C4 . . 118.9(2) ?
    O2 C3 C4 . . 118.7(2) ?
    O1 C3 Sr1 . 4_655 60.94(13) ?
    O2 C3 Sr1 . 4_655 61.95(14) ?
    C4 C3 Sr1 . 4_655 172.02(16) ?
    C3 C4 C2 . . 110.1(2) ?
    C3 C4 C4 . 3_655 109.4(3) ?
    C2 C4 C4 . 3_655 111.5(2) ?
    C3 C4 H4A . . 108.6 ?
    C2 C4 H4A . . 108.6 ?
    C4 C4 H4A 3_655 . 108.6 ?
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
    O1W H1WA O3 3_556 0.85 1.90 2.729(3) 164.5
    O1W H1WB O4 4_566 0.85 2.14 2.944(3) 159.1
    O2W H2WA O4 . 0.85 2.06 2.841(3) 153.1
    O2W H2WB O1W 2_556 0.88 1.99 2.864(3) 170.1
data_global
_journal_date_recd_electronic     2011-10-28
_journal_date_accepted     2011-11-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     12
_journal_page_first     m1700
_journal_page_last     m1700
_journal_paper_category     QM
_journal_coeditor_code     LH5368
_publ_contact_author_name     'Chia-Her Lin'
_publ_contact_author_address
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan R.O.C.
;
_publ_contact_author_email     chiaher@cycu.edu.tw
_publ_contact_author_fax     '886 3 265 3399'
_publ_contact_author_phone     '886 3 265 3315'
_publ_section_title
;
Poly[tetraaqua(μ₈-butane-1,2,3,4-tetracarboxylato)distrontium]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Pei-Chi Cheng' .
;
  Department of Chemistry,
  R&D Center for Membrane Technology,
  Center for Nanotechnology,
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
    'Jun-Xiang Zhan' .
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
    'Cheng-You Wu' .
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
    'Chia-Her Lin' .
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
