<i>catena</i>-Poly[[[diaquabarium(II)]-bis[μ-2-(4-carboxyphenoxy)propionato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'] dihydrate]
Li-Li Kong; Shan Gao; Li-Hua Huo; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2850–m2850; doi:10.1107/S1600536807052178

data_2215851
_publ_section_title
;<i>catena</i>-Poly[[[diaquabarium(II)]-bis[\m-2-(4-carboxyphenoxy)propionato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>']
 dihydrate]
;
_journal_coeditor_code           CI2487
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2850
_journal_page_last               m2850
_journal_paper_doi               10.1107/S1600536807052178
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (C10 H9 O5)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C20 H26 Ba O14'
_chemical_formula_sum            'C20 H26 Ba O14'
_chemical_formula_weight         627.75
_chemical_name_systematic
;
catena-Poly[[[diaquabarium(II)]-bis[\m-2-(4-carboxyphenoxy)propionato-\
\k^3^O,O':O'] dihydrate]
;
_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_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3494(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5348(8)
_cell_length_b                   13.2964(4)
_cell_length_c                   7.5147(2)
_cell_measurement_reflns_used    11193
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2431.34(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11558
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0386P)^2^+1.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                2684
_reflns_number_total             2754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2487.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215851
_cod_database_fobs_code          2215851