New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and <i>in vitro</i> cytotoxicity studies
Priya Vadhana, K. T.; Parveen, S.; Ushadevi, B.; Selvakumar, R.; Sangeetha, S.; Vairam, S.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619009082

data_2021713
_publ_section_title
;
 New barium, strontium and strontium-doped barium squarates: synthesis,
 crystal structures and DNA/BSA binding, antioxidant and <i>in vitro</i>
 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(\m-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 <i>et al.</i>,
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       '\w and \f 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/[\s^2^(Fo^2^)+(0.0145P)^2^+0.3502P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.805
_shelx_hkl_checksum              12337
_shelx_res_checksum              26887
_cod_database_fobs_code 2021713