Poly[diaqua-μ~3~-hydrogenglutarato-μ~2~-hydrogenglutarato-strontium(II)]
Aliouane, K; Taibi, K; Guehria-Laidoudi, A; Dahaoui, S; Lecomte, C; Acta Crystallographica Section E 62 (2006) m2316–m2318; doi:10.1107/S1600536806033666

data_2210346
_publ_section_title
;
 Poly[diaqua-\m~3~-hydrogenglutarato-\m~2~-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-\m~3~-hydrogenoglutarato-\m~2~-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       \w
_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/[\s^2^(Fo^2^)+(0.0014P)^2^+1.0612P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            ng2072.cif
_cod_data_source_block           I
_cod_database_code               2210346
_cod_database_fobs_code          2210346