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_2021715
_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          '[Ba0.85 Sr0.15 (C4 O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C4 H8 Ba0.85 O8 Sr0.15'
_chemical_formula_sum            'C4 H8 Ba0.85 O8 Sr0.15'
_chemical_formula_weight         313.99
_chemical_name_systematic
'Poly[[triaqua(\m-1,2-dioxocyclobut-3-ene-1,2-diolato)barium/strontium(0.85/0.15)] 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                95.18(4)
_cell_angle_beta                 106.64(5)
_cell_angle_gamma                108.33(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8271(7)
_cell_length_b                   8.1878(9)
_cell_length_c                   8.8227(9)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.29
_cell_measurement_theta_min      3.25
_cell_volume                     439.6(2)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2016)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX3 CMOS'
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15596
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_min         3.334
_exptl_absorpt_coefficient_mu    4.773
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_description       block
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0291P)^2^+0.6593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                2345
_reflns_number_total             2451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3099sup1.cif
_cod_data_source_block           BSMS
_cod_original_cell_volume        439.66(16)
_cod_database_code               2021715
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.647
_shelx_hkl_checksum              67992
_shelx_res_checksum              12574
_cod_database_fobs_code 2021715