The two-dimensional coordination polymer tetraaquamesaconatobarium(II), [Ba(C~5~H~4~O~4~)(OH~2~)~4~]~<i>n~</i>
Alexander Briceño; José Miguel Delgado; Graciela Díaz de Delgado; Acta Crystallographica Section E 58 (2002) m602–m605; doi:10.1107/S1600536802017099

data_2201458
_publ_section_title
;
 The two-dimensional coordination polymer
 tetraaquamesaconatobarium(II), [Ba(C~5~H~4~O~4~)(OH~2~)~4~]~<i>n~</i>
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m602
_journal_page_last               m605
_journal_paper_doi               10.1107/S1600536802017099
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ba (C5 H4 O4) (H2 O1)4]'
_chemical_formula_moiety         'C5 H12 Ba O8'
_chemical_formula_sum            'C5 H12 Ba O8'
_chemical_formula_weight         337.49
_chemical_name_systematic        tetraaquomesaconatebarium(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8930(10)
_cell_length_b                   7.4780(10)
_cell_length_c                   16.582(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      20.0
_cell_volume                     1064.5(2)
_computing_cell_refinement       'LEAST in UCLA Crystallographic Package'
_computing_data_collection
'COLLECT in UCLA Crystallographic Package (Strouse, 1988)'
_computing_data_reduction        'REDUCE in UCLA Crystallographic Package'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet P3/F (Crystal Logic)'
_diffrn_measurement_method       \t-2\t
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4858
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <0.5%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_meas      2.07(2)
_exptl_crystal_density_method    'Neutral buoyancy in CHCl~3~/CH~3~I'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.058
_refine_diff_density_min         -2.877
_refine_ls_extinction_coef       0.045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0728P)^2^+0.0708P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                1478
_reflns_number_total             2446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6146.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201458