#------------------------------------------------------------------------------
#$Date: 2019-07-10 07:33:04 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021713.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_2021713
loop_
_publ_author_name
'Priya Vadhana, K. T.'
'Parveen, S.'
'Ushadevi, B.'
'Selvakumar, R.'
'Sangeetha, S.'
'Vairam, S.'
_publ_section_title
;
 New barium, strontium and strontium-doped barium squarates: synthesis,
 crystal structures and DNA/BSA binding, antioxidant and in vitro
 cytotoxicity studies
;
_journal_coeditor_code           LF3099
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009082
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ba (C4 O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C4 H6 Ba O7, H2 O'
_chemical_formula_sum            'C4 H8 Ba O8'
_chemical_formula_weight         321.44
_chemical_name_systematic
;
Poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium] monohydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.146(8)
_cell_angle_beta                 106.652(8)
_cell_angle_gamma                108.317(7)
_cell_formula_units_Z            2
_cell_length_a                   6.82160(10)
_cell_length_b                   8.18150(10)
_cell_length_c                   8.80830(10)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.80
_cell_measurement_theta_min      2.62
_cell_volume                     438.30(4)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17140
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_min         2.462
_exptl_absorpt_coefficient_mu    4.545
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0145P)²+0.3502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                2693
_reflns_number_total             3008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lf3099sup1.cif
_cod_data_source_block           BSANEW30-4
_cod_original_cell_volume        438.30(3)
_cod_database_code               2021713
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_occupancy
C C1 0.3837(4) -0.0634(3) 0.6404(3) 0.0139(4) Uani d 1
C C2 0.3793(4) -0.2423(3) 0.6071(3) 0.0150(5) Uani d 1
C C3 0.6168(4) -0.1778(3) 0.6543(3) 0.0150(5) Uani d 1
C C4 0.6245(4) 0.0030(3) 0.6912(3) 0.0137(4) Uani d 1
Ba Ba1 0.13547(2) 0.29336(2) 0.63490(2) 0.01391(5) Uani d 1
O O1 0.2349(3) -0.0009(2) 0.6159(2) 0.0210(4) Uani d 1
O O2 0.2253(3) -0.3865(2) 0.5476(3) 0.0223(4) Uani d 1
O O3 0.7560(3) -0.2488(3) 0.6517(2) 0.0215(4) Uani d 1
O O4 0.7730(3) 0.1521(2) 0.7355(2) 0.0202(4) Uani d 1
O O5 0.6009(3) 0.4236(3) 0.7515(3) 0.0260(4) Uani d 1
O O6 0.2632(5) 0.5636(3) 0.9029(3) 0.0402(6) Uani d 1
O O7 0.2694(4) 0.2102(3) 0.9467(3) 0.0346(5) Uani d 1
O O8 1.1200(4) -0.1578(3) 0.9193(3) 0.0325(5) Uani d 1
H H7B 0.239(5) 0.102(2) 0.938(4) 0.036(11) Uiso d 1
H H7A 0.402(3) 0.261(4) 0.996(4) 0.033(10) Uiso d 1
H H8A 1.076(7) -0.169(7) 0.998(3) 0.076(17) Uiso d 1
H H8B 1.010(5) -0.178(5) 0.836(3) 0.049(12) Uiso d 1
H H5A 0.648(7) 0.506(4) 0.707(5) 0.072(16) Uiso d 1
H H5B 0.649(7) 0.344(4) 0.735(5) 0.056(13) Uiso d 1
H H6A 0.214(8) 0.648(5) 0.903(5) 0.074(16) Uiso d 1
H H6B 0.281(7) 0.538(5) 0.995(3) 0.057(14) Uiso d 1
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'
Ba Ba -0.3244 2.2819 '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'
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
O1 C1 C2 . . 132.1(2)
O1 C1 C4 . . 137.5(2)
C2 C1 C4 . . 89.98(19)
O2 C2 C3 . . 137.0(2)
O2 C2 C1 . . 132.3(2)
C3 C2 C1 . . 90.41(19)
O2 C2 Ba1 . 2_556 55.11(13)
C3 C2 Ba1 . 2_556 154.29(16)
C1 C2 Ba1 . 2_556 79.79(13)
O3 C3 C2 . . 134.2(2)
O3 C3 C4 . . 135.3(2)
C2 C3 C4 . . 90.30(19)
O4 C4 C3 . . 135.1(2)
O4 C4 C1 . . 135.4(2)
C3 C4 C1 . . 89.29(19)
O1 Ba1 O2 . 1_565 141.89(6)
O1 Ba1 O4 . 1_455 95.94(6)
O2 Ba1 O4 1_565 1_455 121.08(6)
O1 Ba1 O6 . . 129.34(7)
O2 Ba1 O6 1_565 . 69.05(7)
O4 Ba1 O6 1_455 . 83.19(7)
O1 Ba1 O5 . . 76.59(6)
O2 Ba1 O5 1_565 . 79.00(6)
O4 Ba1 O5 1_455 . 141.56(6)
O6 Ba1 O5 . . 73.90(8)
O1 Ba1 O7 . . 69.27(7)
O2 Ba1 O7 1_565 . 129.30(7)
O4 Ba1 O7 1_455 . 69.39(7)
O6 Ba1 O7 . . 63.13(7)
O5 Ba1 O7 . . 72.77(7)
O1 Ba1 O3 . 2_656 71.72(6)
O2 Ba1 O3 1_565 2_656 74.54(6)
O4 Ba1 O3 1_455 2_656 137.18(6)
O6 Ba1 O3 . 2_656 136.67(7)
O5 Ba1 O3 . 2_656 76.87(6)
O7 Ba1 O3 . 2_656 134.83(6)
O1 Ba1 O2 . 2_556 133.75(6)
O2 Ba1 O2 1_565 2_556 61.43(6)
O4 Ba1 O2 1_455 2_556 70.28(5)
O6 Ba1 O2 . 2_556 93.74(7)
O5 Ba1 O2 . 2_556 140.28(6)
O7 Ba1 O2 . 2_556 135.28(7)
O3 Ba1 O2 2_656 2_556 88.76(6)
O1 Ba1 O1 . 2_556 69.77(6)
O2 Ba1 O1 1_565 2_556 114.41(6)
O4 Ba1 O1 1_455 2_556 66.86(5)
O6 Ba1 O1 . 2_556 147.06(7)
O5 Ba1 O1 . 2_556 138.71(6)
O7 Ba1 O1 . 2_556 114.66(6)
O3 Ba1 O1 2_656 2_556 70.43(5)
O2 Ba1 O1 2_556 2_556 64.18(5)
O1 Ba1 C2 . 2_556 114.36(6)
O2 Ba1 C2 1_565 2_556 81.14(6)
O4 Ba1 C2 1_455 2_556 59.48(6)
O6 Ba1 C2 . 2_556 108.47(7)
O5 Ba1 C2 . 2_556 157.52(6)
O7 Ba1 C2 . 2_556 128.87(7)
O3 Ba1 C2 2_656 2_556 87.80(6)
O2 Ba1 C2 2_556 2_556 20.79(5)
O1 Ba1 C2 2_556 2_556 44.72(5)
O1 Ba1 Ba1 . 2_556 37.02(4)
O2 Ba1 Ba1 1_565 2_556 135.96(5)
O4 Ba1 Ba1 1_455 2_556 78.90(4)
O6 Ba1 Ba1 . 2_556 154.69(5)
O5 Ba1 Ba1 . 2_556 110.38(5)
O7 Ba1 Ba1 . 2_556 93.65(5)
O3 Ba1 Ba1 2_656 2_556 66.69(4)
O2 Ba1 Ba1 2_556 2_556 96.85(4)
O1 Ba1 Ba1 2_556 2_556 32.75(3)
C2 Ba1 Ba1 2_556 2_556 77.40(4)
O1 Ba1 Ba1 . 2_566 149.10(4)
O2 Ba1 Ba1 1_565 2_566 31.69(4)
O4 Ba1 Ba1 1_455 2_566 95.15(4)
O6 Ba1 Ba1 . 2_566 80.62(5)
O5 Ba1 Ba1 . 2_566 110.62(4)
O7 Ba1 Ba1 . 2_566 141.52(5)
O3 Ba1 Ba1 2_656 2_566 80.58(4)
O2 Ba1 Ba1 2_556 2_566 29.74(4)
O1 Ba1 Ba1 2_556 2_566 88.45(3)
C2 Ba1 Ba1 2_556 2_566 49.75(4)
Ba1 Ba1 Ba1 2_556 2_566 118.514(8)
C1 O1 Ba1 . . 146.27(17)
C1 O1 Ba1 . 2_556 101.01(16)
Ba1 O1 Ba1 . 2_556 110.23(6)
C2 O2 Ba1 . 1_545 133.18(16)
C2 O2 Ba1 . 2_556 104.10(15)
Ba1 O2 Ba1 1_545 2_556 118.57(6)
C3 O3 Ba1 . 2_656 119.53(16)
C4 O4 Ba1 . 1_655 130.53(17)
Ba1 O5 H5A . . 110(3)
Ba1 O5 H5B . . 111(3)
H5A O5 H5B . . 111(3)
Ba1 O6 H6A . . 124(3)
Ba1 O6 H6B . . 118(3)
H6A O6 H6B . . 107(3)
Ba1 O7 H7B . . 110(3)
Ba1 O7 H7A . . 113(3)
H7B O7 H7A . . 109(2)
H8A O8 H8B . . 108(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.248(3)
C1 C2 . 1.457(3)
C1 C4 . 1.472(3)
C2 O2 . 1.251(3)
C2 C3 . 1.454(3)
C2 Ba1 2_556 3.417(2)
C3 O3 . 1.263(3)
C3 C4 . 1.467(3)
C4 O4 . 1.256(3)
Ba1 O1 . 2.7024(18)
Ba1 O2 1_565 2.7295(18)
Ba1 O4 1_455 2.8067(19)
Ba1 O6 . 2.809(2)
Ba1 O5 . 2.843(2)
Ba1 O7 . 2.851(2)
Ba1 O3 2_656 2.851(2)
Ba1 O2 2_556 2.8901(19)
Ba1 O1 2_556 3.007(2)
Ba1 C2 2_556 3.417(2)
Ba1 Ba1 2_556 4.6868(5)
Ba1 Ba1 2_566 4.8320(4)
O1 Ba1 2_556 3.007(2)
O2 Ba1 1_545 2.7295(18)
O2 Ba1 2_556 2.8901(19)
O3 Ba1 2_656 2.851(2)
O4 Ba1 1_655 2.8068(18)
O5 H5A . 0.835(18)
O5 H5B . 0.831(18)
O6 H6A . 0.853(18)
O6 H6B . 0.842(18)
O7 H7B . 0.833(17)
O7 H7A . 0.827(17)
O8 H8A . 0.836(18)
O8 H8B . 0.846(18)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7B O8 1_455 0.833(17) 1.995(17) 2.821(3) 171(3)
O7 H7A O6 2_667 0.827(17) 2.149(17) 2.963(4) 168(3)
O8 H8A O4 2_757 0.836(18) 2.25(3) 2.909(3) 136(4)
O8 H8A O7 2_657 0.836(18) 2.46(3) 3.131(4) 138(4)
O8 H8B O3 . 0.846(18) 1.887(19) 2.729(3) 174(4)
O5 H5A O3 1_565 0.835(18) 2.06(2) 2.872(3) 163(4)
O5 H5B O4 . 0.831(18) 2.008(18) 2.831(3) 171(4)
O6 H6A O8 1_465 0.853(18) 1.90(2) 2.756(3) 175(5)
O6 H6B O5 2_667 0.842(18) 2.10(3) 2.899(3) 158(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 C1 C2 O2 . . -1.9(5)
C4 C1 C2 O2 . . -175.4(3)
O1 C1 C2 C3 . . 172.5(3)
C4 C1 C2 C3 . . -0.94(19)
O1 C1 C2 Ba1 . 2_556 16.4(3)
C4 C1 C2 Ba1 . 2_556 -157.04(15)
O2 C2 C3 O3 . . -0.3(5)
C1 C2 C3 O3 . . -174.3(3)
Ba1 C2 C3 O3 2_556 . -107.4(4)
O2 C2 C3 C4 . . 175.0(3)
C1 C2 C3 C4 . . 0.95(19)
Ba1 C2 C3 C4 2_556 . 67.8(4)
O3 C3 C4 O4 . . -1.1(5)
C2 C3 C4 O4 . . -176.2(3)
O3 C3 C4 C1 . . 174.2(3)
C2 C3 C4 C1 . . -0.94(19)
O1 C1 C4 O4 . . 3.3(5)
C2 C1 C4 O4 . . 176.1(3)
O1 C1 C4 C3 . . -171.9(3)
C2 C1 C4 C3 . . 0.93(19)
C2 C1 O1 Ba1 . . -176.6(2)
C4 C1 O1 Ba1 . . -6.3(6)
C2 C1 O1 Ba1 . 2_556 -18.8(3)
C4 C1 O1 Ba1 . 2_556 151.5(3)
C3 C2 O2 Ba1 . 1_545 54.5(4)
C1 C2 O2 Ba1 . 1_545 -133.6(2)
Ba1 C2 O2 Ba1 2_556 1_545 -155.8(3)
C3 C2 O2 Ba1 . 2_556 -149.7(3)
C1 C2 O2 Ba1 . 2_556 22.2(3)
C2 C3 O3 Ba1 . 2_656 85.9(3)
C4 C3 O3 Ba1 . 2_656 -87.3(3)
C3 C4 O4 Ba1 . 1_655 41.8(4)
C1 C4 O4 Ba1 . 1_655 -131.4(3)

_cod_database_fobs_code 2021713
