Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate]
Bouhali, Amira; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Bataille, Thierry; Acta Crystallographica Section E 67 (2011) m1130–m1131; doi:10.1107/S1600536811028704

data_2231124
_publ_section_title
;
 Poly[[\m-aqua-tetraaquabis(\m-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium]
 hemihydrate]
;
_journal_coeditor_code           HB5939
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1130
_journal_page_last               m1131
_journal_paper_doi               10.1107/S1600536811028704
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sr (C4 H O4)2 (H2 O)5] , 0.5H2 O'
_chemical_formula_moiety         'C8 H12 O13 Sr, 0.5(H2 O)'
_chemical_formula_sum            'C8 H13 O13.5 Sr'
_chemical_formula_weight         412.81
_chemical_name_systematic
;
Poly[[\m-aqua-tetraaquabis(\m-2-hydroxy-4-oxocyclobut-1-ene-
1,3-diolato)strontium] hemihydrate]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 119.609(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.885(3)
_cell_length_b                   8.8026(9)
_cell_length_c                   13.8918(17)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.5
_cell_volume                     2645.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0373
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9165
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.5645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2243
_reflns_number_total             3006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5939.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231124
_cod_database_fobs_code          2231124