#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/03/2210346.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_2210346
loop_
_publ_author_name
'Aliouane, K'
'Taibi, K'
'Guehria-Laidoudi, A'
'Dahaoui, S'
'Lecomte, C'
_publ_section_title
;
 Poly[diaqua-μ₃-hydrogenglutarato-μ₂-hydrogenglutarato-strontium(II)]
;
_journal_coeditor_code           NG2072
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2316
_journal_page_last               m2318
_journal_paper_doi               10.1107/S1600536806033666
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sr (C5 H7 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H18 O10 Sr'
_chemical_formula_sum            'C10 H18 O10 Sr'
_chemical_formula_weight         385.86
_chemical_name_systematic
;
Poly[diaqua-μ₃-hydrogenoglutarato-μ₂-hydrogenoglutarato-strontium(II)]
;
_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
_cell_angle_alpha                104.25(5)
_cell_angle_beta                 101.92(5)
_cell_angle_gamma                96.60(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0190(10)
_cell_length_b                   10.2250(10)
_cell_length_c                   11.6000(11)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      3.01
_cell_volume                     777.4(3)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 2003)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44196
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DENZO--SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0014P)²+1.0612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                4752
_reflns_number_total             5686
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2072.cif
_cod_data_source_block           I
_cod_database_code               2210346
_cod_database_fobs_code          2210346
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
Sr Sr1 0.22239(3) 0.53296(2) 0.404229(19) 0.02097(5) Uani d . 1
O O1 0.0962(2) 0.40164(17) 0.55366(15) 0.0304(3) Uani d . 1
O O2 0.4185(2) 0.41841(18) 0.58477(15) 0.0313(4) Uani d . 1
C C1 0.2585(3) 0.3790(2) 0.60830(19) 0.0228(4) Uani d . 1
C C2 0.2562(3) 0.2998(3) 0.7023(2) 0.0340(5) Uani d . 1
H H2A 0.1453 0.3171 0.7384 0.041 Uiso calc R 1
H H2B 0.2338 0.2027 0.6606 0.041 Uiso calc R 1
C C3 0.4409(4) 0.3331(3) 0.8037(2) 0.0385(6) Uani d . 1
H H3A 0.4629 0.4299 0.8464 0.046 Uiso calc R 1
H H3B 0.5522 0.3163 0.7681 0.046 Uiso calc R 1
C C4 0.4350(4) 0.2516(3) 0.8957(3) 0.0484(7) Uani d . 1
H H4A 0.3317 0.2750 0.9371 0.058 Uiso calc R 1
H H4B 0.4011 0.1548 0.8523 0.058 Uiso calc R 1
C C5 0.6270(4) 0.2766(3) 0.9900(2) 0.0394(6) Uani d . 1
O O3 0.7753(3) 0.3456(3) 0.9890(2) 0.0723(8) Uani d . 1
O O3W 0.6209(3) 0.2119(3) 1.0738(2) 0.0658(7) Uani d D 1
H H5W 0.745(4) 0.236(4) 1.135(3) 0.099 Uiso d D 1
O O5 0.2530(3) 0.78936(17) 0.37239(18) 0.0414(4) Uani d . 1
O O4W 0.2908(4) 0.9437(2) 0.5509(2) 0.0550(6) Uani d D 1
H H6W 0.317(6) 0.868(3) 0.581(3) 0.083 Uiso d D 1
C C6 0.2484(4) 0.9037(2) 0.4297(3) 0.0358(5) Uani d . 1
C C7 0.1856(5) 1.0143(3) 0.3741(3) 0.0473(7) Uani d . 1
H H7A 0.0526 1.0237 0.3822 0.057 Uiso calc R 1
H H7B 0.2719 1.1002 0.4211 0.057 Uiso calc R 1
C C8 0.1875(6) 0.9926(3) 0.2428(3) 0.0598(9) Uani d . 1
H H8A 0.1393 0.8965 0.2001 0.072 Uiso calc R 1
H H8B 0.3232 1.0139 0.2375 0.072 Uiso calc R 1
C C9 0.0652(6) 1.0771(3) 0.1782(3) 0.0725(12) Uani d . 1
H H9A -0.0734 1.0393 0.1646 0.087 Uiso calc R 1
H H9B 0.0933 1.0681 0.0985 0.087 Uiso calc R 1
C C10 0.0984(4) 1.2272(2) 0.2449(2) 0.0325(5) Uani d . 1
O O7 -0.0502(2) 1.28635(19) 0.24726(16) 0.0387(4) Uani d . 1
O O8 0.2697(3) 1.28941(18) 0.29563(17) 0.0395(4) Uani d . 1
O O1W 0.0980(3) 0.5216(2) 0.17615(18) 0.0514(5) Uani d D 1
H H1W -0.003(4) 0.452(3) 0.124(3) 0.077 Uiso d D 1
H H2W 0.146(5) 0.572(3) 0.127(3) 0.077 Uiso d D 1
O O2W 0.3432(2) 0.72398(18) 0.62259(16) 0.0338(4) Uani d D 1
H H3W 0.260(4) 0.712(3) 0.672(2) 0.051 Uiso d D 1
H H4W 0.471(3) 0.725(3) 0.665(3) 0.051 Uiso d D 1
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'
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
O2 Sr1 O1 2_666 2_566 153.44(6) ?
O2 Sr1 O1W 2_666 . 97.05(8) ?
O1 Sr1 O1W 2_566 . 90.57(8) ?
O2 Sr1 O8 2_666 1_545 80.88(8) ?
O1 Sr1 O8 2_566 1_545 125.65(7) ?
O1W Sr1 O8 . 1_545 78.05(8) ?
O2 Sr1 O1 2_666 . 119.81(6) ?
O1 Sr1 O1 2_566 . 68.83(6) ?
O1W Sr1 O1 . . 134.32(6) ?
O8 Sr1 O1 1_545 . 82.01(6) ?
O2 Sr1 O2W 2_666 . 80.49(8) ?
O1 Sr1 O2W 2_566 . 77.04(7) ?
O1W Sr1 O2W . . 138.49(7) ?
O8 Sr1 O2W 1_545 . 140.72(6) ?
O1 Sr1 O2W . . 77.84(6) ?
O2 Sr1 O5 2_666 . 80.00(7) ?
O1 Sr1 O5 2_566 . 79.04(7) ?
O1W Sr1 O5 . . 69.19(8) ?
O8 Sr1 O5 1_545 . 139.36(6) ?
O1 Sr1 O5 . . 138.43(6) ?
O2W Sr1 O5 . . 69.60(7) ?
O2 Sr1 O2 2_666 . 72.90(7) ?
O1 Sr1 O2 2_566 . 111.58(6) ?
O1W Sr1 O2 . . 149.19(7) ?
O8 Sr1 O2 1_545 . 71.68(7) ?
O1 Sr1 O2 . . 46.94(4) ?
O2W Sr1 O2 . . 69.88(6) ?
O5 Sr1 O2 . . 134.09(7) ?
O2 Sr1 O7 2_666 1_545 125.10(7) ?
O1 Sr1 O7 2_566 1_545 80.94(7) ?
O1W Sr1 O7 . 1_545 62.85(7) ?
O8 Sr1 O7 1_545 1_545 46.44(6) ?
O1 Sr1 O7 . 1_545 73.59(6) ?
O2W Sr1 O7 . 1_545 148.71(6) ?
O5 Sr1 O7 . 1_545 127.35(6) ?
O2 Sr1 O7 . 1_545 98.56(6) ?
O2 Sr1 C10 2_666 1_545 102.77(8) ?
O1 Sr1 C10 2_566 1_545 103.74(8) ?
O1W Sr1 C10 . 1_545 69.79(8) ?
O8 Sr1 C10 1_545 1_545 22.64(6) ?
O1 Sr1 C10 . 1_545 76.07(7) ?
O2W Sr1 C10 . 1_545 151.47(6) ?
O5 Sr1 C10 . 1_545 138.91(6) ?
O2 Sr1 C10 . 1_545 83.85(7) ?
O7 Sr1 C10 1_545 1_545 23.82(6) ?
O2 Sr1 C1 2_666 . 96.49(7) ?
O1 Sr1 C1 2_566 . 90.14(6) ?
O1W Sr1 C1 . . 147.93(6) ?
O8 Sr1 C1 1_545 . 75.60(6) ?
O1 Sr1 C1 . . 23.34(5) ?
O2W Sr1 C1 . . 72.55(6) ?
O5 Sr1 C1 . . 142.06(7) ?
O2 Sr1 C1 . . 23.60(5) ?
O7 Sr1 C1 1_545 . 85.64(6) ?
C10 Sr1 C1 1_545 . 78.92(6) ?
O2 Sr1 Sr1 2_666 2_566 146.75(4) ?
O1 Sr1 Sr1 2_566 2_566 35.56(4) ?
O1W Sr1 Sr1 . 2_566 116.20(6) ?
O8 Sr1 Sr1 1_545 2_566 104.84(6) ?
O1 Sr1 Sr1 . 2_566 33.27(4) ?
O2W Sr1 Sr1 . 2_566 74.74(6) ?
O5 Sr1 Sr1 . 2_566 110.78(6) ?
O2 Sr1 Sr1 . 2_566 77.91(4) ?
O7 Sr1 Sr1 1_545 2_566 74.40(5) ?
C10 Sr1 Sr1 1_545 2_566 89.40(7) ?
C1 Sr1 Sr1 . 2_566 55.17(5) ?
C1 O1 Sr1 . 2_566 140.33(14) ?
C1 O1 Sr1 . . 99.74(12) ?
Sr1 O1 Sr1 2_566 . 111.17(6) yes
C1 O2 Sr1 . 2_666 161.16(14) ?
C1 O2 Sr1 . . 91.66(12) ?
Sr1 O2 Sr1 2_666 . 107.10(7) yes
O2 C1 O1 . . 121.65(19) ?
O2 C1 C2 . . 120.14(18) ?
O1 C1 C2 . . 118.19(18) ?
O2 C1 Sr1 . . 64.74(11) ?
O1 C1 Sr1 . . 56.92(11) ?
C2 C1 Sr1 . . 174.85(14) ?
C3 C2 C1 . . 115.09(19) ?
C3 C2 H2A . . 108.5 ?
C1 C2 H2A . . 108.5 ?
C3 C2 H2B . . 108.5 ?
C1 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
C2 C3 C4 . . 113.9(2) ?
C2 C3 H3A . . 108.8 ?
C4 C3 H3A . . 108.8 ?
C2 C3 H3B . . 108.8 ?
C4 C3 H3B . . 108.8 ?
H3A C3 H3B . . 107.7 ?
C5 C4 C3 . . 113.4(2) ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4B . . 108.9 ?
C3 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
O3 C5 O3W . . 121.7(2) ?
O3 C5 C4 . . 124.3(2) ?
O3W C5 C4 . . 113.9(2) ?
C5 O3W H5W . . 111(3) ?
C6 O5 Sr1 . . 138.09(18) ?
C6 O4W H6W . . 109(2) ?
O5 C6 O4W . . 122.8(2) ?
O5 C6 C7 . . 124.8(3) ?
O4W C6 C7 . . 112.3(2) ?
C8 C7 C6 . . 115.6(2) ?
C8 C7 H7A . . 108.4 ?
C6 C7 H7A . . 108.4 ?
C8 C7 H7B . . 108.4 ?
C6 C7 H7B . . 108.4 ?
H7A C7 H7B . . 107.4 ?
C7 C8 C9 . . 114.5(3) ?
C7 C8 H8A . . 108.6 ?
C9 C8 H8A . . 108.6 ?
C7 C8 H8B . . 108.6 ?
C9 C8 H8B . . 108.6 ?
H8A C8 H8B . . 107.6 ?
C8 C9 C10 . . 115.2(2) ?
C8 C9 H9A . . 108.5 ?
C10 C9 H9A . . 108.5 ?
C8 C9 H9B . . 108.5 ?
C10 C9 H9B . . 108.5 ?
H9A C9 H9B . . 107.5 ?
O8 C10 O7 . . 121.9(2) ?
O8 C10 C9 . . 119.4(3) ?
O7 C10 C9 . . 118.7(3) ?
O8 C10 Sr1 . 1_565 53.41(13) ?
O7 C10 Sr1 . 1_565 68.63(14) ?
C9 C10 Sr1 . 1_565 172.11(18) ?
C10 O7 Sr1 . 1_565 87.56(14) ?
C10 O8 Sr1 . 1_565 103.94(16) ?
Sr1 O1W H1W . . 121(2) ?
Sr1 O1W H2W . . 131(2) ?
H1W O1W H2W . . 107(3) ?
Sr1 O2W H3W . . 110.7(19) ?
Sr1 O2W H4W . . 114.3(19) ?
H3W O2W H4W . . 108(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 O1 2_566 2.5137(16) yes
Sr1 O1 . 2.6645(18) yes
Sr1 O2 2_666 2.4827(15) yes
Sr1 O2 . 2.836(2) yes
Sr1 O5 . 2.7269(17) yes
Sr1 O7 1_545 2.920(3) yes
Sr1 O8 1_545 2.592(2) yes
Sr1 O1W . 2.578(2) yes
Sr1 O2W . 2.692(3) yes
Sr1 Sr1 2_566 4.2728(7) ?
O1 C1 . 1.260(2) ?
O2 C1 . 1.255(2) ?
C1 C2 . 1.512(3) ?
C2 C3 . 1.501(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.511(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.501(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 O3 . 1.192(3) ?
C5 O3W . 1.308(3) ?
O3W H5W . 0.966(19) ?
O5 C6 . 1.202(3) ?
O4W C6 . 1.322(3) ?
O4W H6W . 0.946(18) ?
C6 C7 . 1.499(3) ?
C7 C8 . 1.487(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.506(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.506(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 O8 . 1.243(3) ?
C10 O7 . 1.266(3) ?
O1W H1W . 0.936(18) ?
O1W H2W . 0.938(18) ?
O2W H3W . 0.918(17) ?
O2W H4W . 0.932(17) ?
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
O3W H5W O7 1_646 0.97(3) 1.66(3) 2.623(3) 175 yes
O4W H6W O2W 1_555 0.95(3) 1.68(3) 2.619(3) 174(4) yes
O1W H1W O3 1_454 0.93(3) 1.96(3) 2.862(3) 164 yes
O1W H2W O3 2_666 0.94(3) 1.89(3) 2.831(3) 173 yes
O2W H3W O7 2_576 0.92(3) 1.90(3) 2.798(2) 166 yes
O2W H4W O8 2_676 0.93(3) 1.82(2) 2.718(3) 164 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
C1 C2 C3 C4 -179.5(2)
C2 C3 C4 C5 174.8(3)
C6 C7 C8 C9 161.2(3)
C7 C8 C9 C10 48.6(5)
