#------------------------------------------------------------------------------
#$Date: 2017-07-25 12:10:09 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020818.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_2020818
loop_
_publ_author_name
'Trifa, Chahrazed'
'Mokhtari, Samia'
'Bouacida, Sofiane'
'Boudaren, Chaouki'
'Boudraa, Mhamed'
'Merazig, Hocine'
_publ_section_title
;
 A novel three-dimensional SrII coordination polymer based on
 benzene-1,2,4,5-tetracarboxylate: hydrothermal synthesis, crystal
 structure and spectroscopic and thermal studies
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              369
_journal_page_last               375
_journal_paper_doi               10.1107/S2053229617003850
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Sr2 (C10 H2 O8) (H2 O1)]'
_chemical_formula_moiety         'C10 H4 O9 Sr2'
_chemical_formula_sum            'C10 H4 O9 Sr2'
_chemical_formula_weight         443.37
_chemical_name_systematic
;
Poly[aqua(μ₁₂-benzene-1,2,4,5-tetracarboxylato)distrontium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.5210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1694(3)
_cell_length_b                   17.2478(5)
_cell_length_c                   7.7689(2)
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      3.55
_cell_volume                     1085.25(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
APEX2 (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR2002 (Burla et al.,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5421
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.6
_exptl_absorpt_coefficient_mu    9.882
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.9793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                1350
_reflns_number_total             1576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fn3228sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020818
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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_thermal_displace_type
_atom_site_occupancy
Sr Sr1 0.00000 0.221910(10) -0.25000 0.01250(10) Uani 1.000
Sr Sr2 0.00000 0.17126(2) 0.25000 0.01770(10) Uani 1.000
O O1 0.13337(18) 0.12155(9) -0.0374(2) 0.0176(4) Uani 1.000
O O1W 0.00000 0.01583(14) 0.25000 0.0256(8) Uani 1.000
O O2 0.29995(18) 0.16737(9) 0.1860(2) 0.0172(4) Uani 1.000
O O3 0.5143(2) 0.21210(8) -0.0560(2) 0.0177(4) Uani 1.000
O O4 0.7637(2) 0.16316(9) -0.0831(3) 0.0283(6) Uani 1.000
C C1 0.2720(3) 0.12313(11) 0.0560(3) 0.0124(5) Uani 1.000
C C2 0.3962(2) 0.06262(11) 0.0233(3) 0.0115(5) Uani 1.000
C C3 0.3458(3) -0.01361(11) 0.0457(3) 0.0132(5) Uani 1.000
C C4 0.5528(2) 0.07662(11) -0.0234(3) 0.0113(5) Uani 1.000
C C5 0.6158(3) 0.15688(12) -0.0566(3) 0.0144(6) Uani 1.000
H H1W 0.061(5) -0.009(2) 0.322(5) 0.049(11) Uiso 1.000
H H3 0.24125 -0.02255 0.07657 0.0159 Uiso 1.000
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
O1 Sr1 O4 . 1_455 72.56(5) yes
O1 Sr1 O1 . 2_554 93.99(5) yes
O1 Sr1 O4 . 2_654 77.32(6) yes
O1 Sr1 O2 . 7_555 100.16(5) yes
O1 Sr1 O3 . 7_555 76.99(5) yes
O1 Sr1 O2 . 8_454 149.01(5) yes
O1 Sr1 O3 . 8_454 144.16(5) yes
O1 Sr1 O4 2_554 1_455 77.32(6) yes
O4 Sr1 O4 1_455 2_654 135.26(5) yes
O2 Sr1 O4 7_555 1_455 133.24(6) yes
O3 Sr1 O4 7_555 1_455 66.86(6) yes
O2 Sr1 O4 8_454 1_455 83.78(5) yes
O3 Sr1 O4 8_454 1_455 136.03(6) yes
O1 Sr1 O4 2_554 2_654 72.56(5) yes
O1 Sr1 O2 2_554 7_555 149.01(5) yes
O1 Sr1 O3 2_554 7_555 144.16(5) yes
O1 Sr1 O2 2_554 8_454 100.16(5) yes
O1 Sr1 O3 2_554 8_454 76.99(5) yes
O2 Sr1 O4 7_555 2_654 83.78(5) yes
O3 Sr1 O4 7_555 2_654 136.03(6) yes
O2 Sr1 O4 8_454 2_654 133.24(6) yes
O3 Sr1 O4 8_454 2_654 66.86(6) yes
O2 Sr1 O3 7_555 7_555 66.52(5) yes
O2 Sr1 O2 7_555 8_454 81.48(5) yes
O2 Sr1 O3 7_555 8_454 75.41(5) yes
O2 Sr1 O3 8_454 7_555 75.41(5) yes
O3 Sr1 O3 7_555 8_454 129.17(4) yes
O2 Sr1 O3 8_454 8_454 66.52(5) yes
O1 Sr2 O1W . . 71.81(3) yes
O1 Sr2 O2 . . 48.96(5) yes
O1 Sr2 O1 . 2_555 143.62(5) yes
O1 Sr2 O2 . 2_555 129.81(5) yes
O1 Sr2 O3 . 7_555 75.76(5) yes
O1 Sr2 O3 . 8_455 138.32(5) yes
O1W Sr2 O2 . . 88.50(4) yes
O1 Sr2 O1W 2_555 . 71.81(3) yes
O1W Sr2 O2 . 2_555 88.50(4) yes
O1W Sr2 O3 . 7_555 143.36(3) yes
O1W Sr2 O3 . 8_455 143.36(3) yes
O1 Sr2 O2 2_555 . 129.81(5) yes
O2 Sr2 O2 . 2_555 177.00(5) yes
O2 Sr2 O3 . 7_555 82.82(5) yes
O2 Sr2 O3 . 8_455 99.62(5) yes
O1 Sr2 O2 2_555 2_555 48.96(5) yes
O1 Sr2 O3 2_555 7_555 138.32(5) yes
O1 Sr2 O3 2_555 8_455 75.76(5) yes
O1 Sr2 O4 . 1_455 64.30(4) yes
O1 Sr2 O4 2_555 1_455 113.88(4) yes
O2 Sr2 O3 2_555 7_555 99.62(5) yes
O2 Sr2 O3 2_555 8_455 82.82(5) yes
O2 Sr2 O4 . 1_455 110.62(5) yes
O2 Sr2 O4 2_555 1_455 69.24(5) yes
O3 Sr2 O3 7_555 8_455 73.28(5) yes
O3 Sr2 O3 7_555 8_455 73.28(5) yes
O3 Sr2 O4 7_555 1_455 63.14(5) yes
O3 Sr2 O4 8_455 1_455 121.73(5) yes
O1W Sr2 O4 . 1_455 87.35(3) yes
Sr1 O1 Sr2 . . 97.70(5) no
Sr1 O1 C1 . . 129.46(13) no
Sr2 O1 C1 . . 86.99(13) no
Sr2 O2 C1 . . 95.37(14) no
Sr1 O2 Sr2 7_555 . 123.60(6) no
Sr1 O2 C1 7_555 . 131.33(14) no
Sr1 O3 C5 7_555 . 115.65(14) no
Sr2 O3 C5 7_555 . 125.57(14) no
Sr1 O3 Sr2 7_555 7_555 100.98(5) no
Sr1 O4 C5 1_655 . 152.44(16) no
H1W O1W H1W . 2_555 117(4) no
Sr2 O1W H1W . 2_555 122(3) no
Sr2 O1W H1W . . 122(3) no
O2 C1 C2 . . 120.0(2) yes
O1 C1 C2 . . 117.60(18) yes
O1 C1 O2 . . 121.8(2) yes
C1 C2 C3 . . 114.66(17) no
C1 C2 C4 . . 125.94(18) no
C3 C2 C4 . . 119.40(18) no
C2 C3 C4 . 3_655 122.0(2) no
C3 C4 C5 3_655 . 118.22(18) no
C2 C4 C5 . . 123.18(17) no
C2 C4 C3 . 3_655 118.57(18) no
O3 C5 O4 . . 125.5(2) no
O3 C5 C4 . . 116.9(2) no
O4 C5 C4 . . 117.60(18) no
C2 C3 H3 . . 119.00 no
C4 C3 H3 3_655 . 119.00 no
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 O1 . 2.5378(15) yes
Sr1 O4 1_455 2.6627(18) yes
Sr1 O1 2_554 2.5378(15) no
Sr1 O4 2_654 2.6627(18) no
Sr1 O2 7_555 2.5204(15) yes
Sr1 O3 7_555 2.6520(15) yes
Sr1 O2 8_454 2.5204(15) no
Sr1 O3 8_454 2.6520(15) no
Sr2 O1 . 2.7467(15) yes
Sr2 O1W . 2.681(2) yes
Sr2 O2 . 2.5642(15) yes
Sr2 O1 2_555 2.7467(15) yes
Sr2 O2 2_555 2.5642(15) no
Sr2 O3 7_555 2.5073(15) yes
Sr2 O3 8_455 2.5073(15) no
Sr2 O4 1_455 3.022(2) yes
Sr2 O4 2_655 3.022(2) yes
O1 C1 . 1.263(3) yes
O2 C1 . 1.263(3) yes
O3 C5 . 1.263(3) yes
O4 C5 . 1.257(3) yes
O1W H1W 2_555 0.82(4) no
O1W H1W . 0.82(4) no
C1 C2 . 1.500(3) no
C2 C3 . 1.395(3) no
C2 C4 . 1.396(2) no
C3 C4 3_655 1.391(3) no
C4 C5 . 1.511(3) no
C3 H3 . 0.9300 no
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
_geom_hbond_publ_flag
O1W H1W O1 4_555 0.82(4) 2.27(4) 3.010(2) 151(4) yes
C3 H3 O4 3_655 0.9300 2.4300 2.758(3) 101.00 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Sr1 O1 Sr2 1_455 . . . -48.46(5) no
O1 Sr1 O1 Sr2 2_554 . . . -123.84(5) no
O4 Sr1 O1 Sr2 2_654 . . . 165.04(6) no
O2 Sr1 O1 Sr2 7_555 . . . 83.85(5) no
O3 Sr1 O1 Sr2 7_555 . . . 21.04(5) no
O2 Sr1 O1 Sr2 8_454 . . . -6.49(12) no
O3 Sr1 O1 Sr2 8_454 . . . 162.96(6) no
O4 Sr1 O1 C1 1_455 . . . -140.91(19) no
O1 Sr1 O1 C1 2_554 . . . 143.72(18) no
O4 Sr1 O1 C1 2_654 . . . 72.60(18) no
O2 Sr1 O1 C1 7_555 . . . -8.60(19) no
O3 Sr1 O1 C1 7_555 . . . -71.41(18) no
O2 Sr1 O1 C1 8_454 . . . -98.93(19) no
O3 Sr1 O1 C1 8_454 . . . 70.5(2) no
O3 Sr1 O2 Sr2 . 7_555 . . -137.24(8) no
O3 Sr1 O2 C1 . 7_555 . . -0.03(18) no
O2 Sr1 O3 C5 . 7_555 . . -90.66(15) no
O1W Sr2 O1 Sr1 . . . . 140.26(5) no
O2 Sr2 O1 Sr1 . . . . -115.30(7) no
O1 Sr2 O1 Sr1 2_555 . . . 140.26(6) no
O1W Sr2 O1 C1 . . . . -90.31(11) no
O2 Sr2 O1 C1 . . . . 14.14(11) no
O1 Sr2 O1 C1 2_555 . . . -90.31(13) no
O2 Sr2 O1 C1 2_555 . . . -162.27(11) no
O3 Sr2 O1 C1 7_555 . . . 106.99(12) no
O3 Sr2 O1 C1 8_455 . . . 63.99(14) no
O1 Sr2 O2 C1 . . . . -14.18(11) no
O1W Sr2 O2 C1 . . . . 52.79(12) no
O1 Sr2 O2 C1 2_555 . . . 117.43(12) no
O3 Sr2 O2 C1 7_555 . . . -91.54(12) no
O3 Sr2 O2 C1 8_455 . . . -163.15(12) no
O1 Sr2 O2 Sr1 . . . 7_555 135.00(10) no
O2 Sr2 O1 Sr1 2_555 . . . 68.30(7) no
O3 Sr2 O1 Sr1 7_555 . . . -22.44(5) no
O3 Sr2 O1 Sr1 8_455 . . . -65.44(8) no
Sr1 O1 C1 O2 . . . . 71.4(3) no
Sr2 O1 C1 O2 . . . . -26.1(2) no
Sr1 O1 C1 C2 . . . . -117.14(17) no
Sr2 O1 C1 C2 . . . . 145.36(18) no
Sr2 O2 C1 O1 . . . . 28.2(2) no
Sr1 O2 C1 O1 7_555 . . . -117.1(2) no
Sr2 O2 C1 C2 . . . . -143.05(17) no
Sr1 O2 C1 C2 7_555 . . . 71.6(2) no
Sr1 O3 C5 C4 7_555 . . . 89.2(2) no
Sr1 O3 C5 O4 7_555 . . . -91.1(3) no
Sr2 O3 C5 O4 7_555 . . . 36.0(3) no
Sr2 O3 C5 C4 7_555 . . . -143.71(16) no
Sr1 O4 C5 C4 1_655 . . . 138.3(3) no
Sr1 O4 C5 O3 1_655 . . . -41.4(5) no
O1 C1 C2 C3 . . . . -60.3(3) no
O2 C1 C2 C3 . . . . 111.3(2) no
O2 C1 C2 C4 . . . . -67.7(3) no
O1 C1 C2 C4 . . . . 120.7(2) no
C1 C2 C4 C3 . . . 3_655 178.8(2) no
C3 C2 C4 C5 . . . . 177.8(2) no
C1 C2 C3 C4 . . . 3_655 -178.9(2) no
C4 C2 C3 C4 . . . 3_655 0.2(3) no
C1 C2 C4 C5 . . . . -3.2(4) no
C3 C2 C4 C3 . . . 3_655 -0.2(3) no
C2 C3 C4 C5 . . 3_655 3_655 177.9(2) no
C2 C3 C4 C2 . . 3_655 3_655 -0.2(3) no
C3 C4 C5 O4 3_655 . . . -8.0(3) no
C2 C4 C5 O3 . . . . -6.3(3) no
C2 C4 C5 O4 . . . . 174.0(2) no
C3 C4 C5 O3 3_655 . . . 171.7(2) no

_cod_database_fobs_code 2020818
