#------------------------------------------------------------------------------
#$Date: 2016-12-18 03:18:26 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/14/2201458.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_2201458
loop_
_publ_author_name
'Alexander Briceño'
'José Miguel Delgado'
'Graciela Díaz de Delgado'
_publ_section_title
;
 The two-dimensional coordination polymer
 tetraaquamesaconatobarium(II), [Ba(C₅H₄O₄)(OH₂)₄]ₙ
;
_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       τ-2τ
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0728P)²+0.0708P] where P = (Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba1 0.21293(2) 0.249273(16) 0.166617(10) 0.0224(2) Uani d . 1 . . Ba 0
C1 0.5437(5) 0.2496(3) 0.0509(3) 0.0286(8) Uani d . 1 . . C 0
C2 0.5626(6) 0.2498(3) -0.0361(3) 0.0321(9) Uani d . 1 . . C 0
C3 0.7056(5) 0.2502(3) -0.0504(3) 0.0286(8) Uani d . 1 . . C 0
H3 0.7933 0.2500 -0.0052 0.034 Uiso calc R 1 . . H 0
C4 0.7258(5) 0.2509(3) -0.1369(2) 0.0268(8) Uani d . 1 . . C 0
C5 0.4164(7) 0.2510(5) -0.1085(4) 0.057(2) Uani d . 1 . . C 0
H5A 0.4454 0.2471 -0.1604 0.074 Uiso calc R 1 . . H 0
H5B 0.3581 0.3581 -0.1063 0.074 Uiso calc R 1 . . H 0
H5C 0.3537 0.1486 -0.1046 0.074 Uiso calc R 1 . . H 0
O1 0.6636(5) 0.2501(2) 0.1134(3) 0.0380(10) Uani d . 1 . . O 0
O2 0.4076(5) 0.2492(2) 0.0587(3) 0.0384(10) Uani d . 1 . . O 0
O3 0.7329(4) 0.1041(4) -0.17209(17) 0.0386(7) Uani d . 1 . . O 0
O4 0.7329(4) 0.3971(4) -0.17193(17) 0.0391(7) Uani d . 1 . . O 0
O1W 0.5357(4) 0.2496(2) 0.2489(2) 0.0351(7) Uani d . 1 . . O 2
O2W -0.0654(3) 0.4583(5) 0.1388(2) 0.0471(8) Uani d . 1 . . O 2
O3W -0.0659(3) 0.0409(4) 0.1385(2) 0.0446(8) Uani d . 1 . . O 2
O4W 0.1060(5) 0.2506(3) -0.0185(2) 0.0481(10) Uani d . 1 . . O 2
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'
Ba Ba -0.3244 2.2819 '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
O3 Ba1 O4 3_655 3_665 160.00(15) no
O3 Ba1 O2 3_655 . 83.44(8) no
O4 Ba1 O2 3_665 . 83.43(8) no
O3 Ba1 O1W 3_655 . 80.48(9) no
O4 Ba1 O1W 3_665 . 80.40(9) no
O2 Ba1 O1W . . 65.80(11) no
O3 Ba1 O3 3_655 4_566 112.34(6) no
O4 Ba1 O3 3_665 4_566 67.91(8) no
O2 Ba1 O3 . 4_566 134.64(11) no
O1W Ba1 O3 . 4_566 75.00(10) no
O3 Ba1 O4 3_655 4_566 67.91(8) no
O4 Ba1 O4 3_665 4_566 112.34(6) no
O2 Ba1 O4 . 4_566 134.64(11) no
O1W Ba1 O4 . 4_566 75.04(10) no
O3 Ba1 O4 4_566 4_566 45.15(10) no
O3 Ba1 O2W 3_655 . 133.12(11) no
O4 Ba1 O2W 3_665 . 66.89(10) no
O2 Ba1 O2W . . 123.45(10) no
O1W Ba1 O2W . . 143.20(8) no
O3 Ba1 O2W 4_566 . 77.34(10) no
O4 Ba1 O2W 4_566 . 101.55(10) no
O3 Ba1 O3W 3_655 . 67.03(10) no
O4 Ba1 O3W 3_665 . 132.98(11) no
O2 Ba1 O3W . . 123.41(10) no
O1W Ba1 O3W . . 143.46(8) no
O3 Ba1 O3W 4_566 . 101.61(10) no
O4 Ba1 O3W 4_566 . 77.49(10) no
O2W Ba1 O3W . . 66.09(12) no
O3 Ba1 O4W 3_655 . 92.55(7) no
O4 Ba1 O4W 3_665 . 92.12(7) no
O2 Ba1 O4W . . 54.75(12) no
O1W Ba1 O4W . . 120.54(10) no
O3 Ba1 O4W 4_566 . 153.30(8) no
O4 Ba1 O4W 4_566 . 153.67(8) no
O2W Ba1 O4W . . 78.53(9) no
O3W Ba1 O4W . . 78.64(9) no
O3 Ba1 C4 3_655 4_566 90.39(7) no
O4 Ba1 C4 3_665 4_566 90.48(7) no
O2 Ba1 C4 . 4_566 141.32(13) no
O1W Ba1 C4 . 4_566 75.52(10) no
O3 Ba1 C4 4_566 4_566 22.69(6) no
O4 Ba1 C4 4_566 4_566 22.60(6) no
O2W Ba1 C4 . 4_566 87.95(10) no
O3W Ba1 C4 . 4_566 88.01(10) no
O4W Ba1 C4 . 4_566 163.93(12) no
O3 Ba1 Ba1 3_655 2 141.70(6) no
O4 Ba1 Ba1 3_665 2 35.16(6) no
O2 Ba1 Ba1 . 2 111.71(6) no
O1W Ba1 Ba1 . 2 75.03(5) no
O3 Ba1 Ba1 4_566 2 32.75(5) no
O4 Ba1 Ba1 4_566 2 77.50(6) no
O2W Ba1 Ba1 . 2 68.57(6) no
O3W Ba1 Ba1 . 2 121.55(7) no
O4W Ba1 Ba1 . 2 125.23(4) no
C4 Ba1 Ba1 4_566 2 55.35(4) no
O3 Ba1 Ba1 3_655 2_545 35.11(5) no
O4 Ba1 Ba1 3_665 2_545 141.75(6) no
O2 Ba1 Ba1 . 2_545 111.68(6) no
O1W Ba1 Ba1 . 2_545 75.12(5) no
O3 Ba1 Ba1 4_566 2_545 77.55(6) no
O4 Ba1 Ba1 4_566 2_545 32.80(5) no
O2W Ba1 Ba1 . 2_545 121.58(7) no
O3W Ba1 Ba1 . 2_545 68.73(6) no
O4W Ba1 Ba1 . 2_545 125.61(4) no
C4 Ba1 Ba1 4_566 2_545 55.31(4) no
Ba1 Ba1 Ba1 2 2_545 108.935(12) no
O2 C1 O1 . . 122.8(4) yes
O2 C1 C2 . . 117.1(4) yes
O1 C1 C2 . . 120.1(4) yes
C3 C2 C1 . . 121.1(4) yes
C3 C2 C5 . . 120.6(5) yes
C1 C2 C5 . . 118.2(5) yes
C2 C3 C4 . . 121.6(4) yes
C2 C3 H3 . . 119.2 no
C4 C3 H3 . . 119.2 no
O4 C4 O3 . . 122.4(4) yes
O4 C4 C3 . . 119.0(3) yes
O3 C4 C3 . . 118.6(3) yes
O4 C4 Ba1 . 4_665 61.5(2) no
O3 C4 Ba1 . 4_665 61.5(2) no
C3 C4 Ba1 . 4_665 171.4(3) no
C2 C5 H5A . . 109.5 no
C2 C5 H5B . . 109.5 no
H5A C5 H5B . . 109.5 no
C2 C5 H5C . . 109.5 no
H5A C5 H5C . . 109.5 no
H5B C5 H5C . . 109.5 no
C1 O2 Ba1 . . 147.6(4) no
C4 O3 Ba1 . 3_655 151.4(2) no
C4 O3 Ba1 . 4_665 95.9(2) no
Ba1 O3 Ba1 3_655 4_665 112.14(9) no
C4 O4 Ba1 . 3_665 151.4(2) no
C4 O4 Ba1 . 4_665 95.9(2) no
Ba1 O4 Ba1 3_665 4_665 112.03(9) no
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
Ba1 O3 3_655 2.683(3) yes
Ba1 O4 3_665 2.685(3) yes
Ba1 O2 . 2.796(4) yes
Ba1 O1W . 2.838(4) yes
Ba1 O3 4_566 2.853(3) yes
Ba1 O4 4_566 2.855(3) yes
Ba1 O2W . 2.861(3) yes
Ba1 O3W . 2.862(3) yes
Ba1 O4W . 2.967(4) yes
Ba1 C4 4_566 3.231(4) no
Ba1 Ba1 2 4.5946(5) no
Ba1 Ba1 2_545 4.5946(5) no
C1 O2 . 1.250(6) yes
C1 O1 . 1.278(6) yes
C1 C2 . 1.495(7) yes
C2 C3 . 1.352(6) yes
C2 C5 . 1.523(6) yes
C3 C4 . 1.492(5) yes
C3 H3 . 0.9300 no
C4 O4 . 1.248(4) yes
C4 O3 . 1.253(4) yes
C4 Ba1 4_665 3.231(4) no
C5 H5A . 0.9600 no
C5 H5B . 0.9600 no
C5 H5C . 0.9600 no
O3 Ba1 3_655 2.683(3) no
O3 Ba1 4_665 2.853(3) no
O4 Ba1 3_665 2.685(3) no
O4 Ba1 4_665 2.855(3) no
