#------------------------------------------------------------------------------
#$Date: 2019-07-10 07:33:04 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021714.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_2021714
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          '[Sr (C4 O4) (H2 O)2], H2 O'
_chemical_formula_moiety         'C4 H4 O6 Sr, H2 O'
_chemical_formula_sum            'C4 H6 O7 Sr'
_chemical_formula_weight         253.71
_chemical_name_systematic
;
Poly[[diaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)strontium] 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                101.270(2)
_cell_angle_beta                 94.952(2)
_cell_angle_gamma                111.578(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0313(2)
_cell_length_b                   7.7677(3)
_cell_length_c                   8.6375(3)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.09
_cell_measurement_theta_min      2.90
_cell_volume                     363.45(2)
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0283
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    7.416
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.399
_refine_ls_extinction_coef       0.068(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0179P)²+0.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                2440
_reflns_number_total             2604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lf3099sup1.cif
_cod_data_source_block           SRSANEW30-4
_cod_database_code               2021714
_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   0.403
_shelx_estimated_absorpt_t_max   0.708
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 0.1578(2) 0.54759(18) 0.95276(16) 0.0134(2) Uani d 1
C C2 0.0077(2) 0.36680(18) 0.98712(16) 0.0123(2) Uani d 1
C C3 0.9671(2) 0.5975(2) 0.58485(16) 0.0144(2) Uani d 1
C C4 0.8169(2) 0.41558(19) 0.47211(16) 0.0141(2) Uani d 1
O O1 0.34677(19) 0.60251(15) 0.89426(14) 0.0205(2) Uani d 1
O O2 0.01996(18) 0.20651(13) 0.97124(12) 0.01593(19) Uani d 1
O O3 0.9315(2) 0.71817(16) 0.68708(13) 0.0225(2) Uani d 1
O O4 0.59549(19) 0.31063(16) 0.43699(13) 0.0216(2) Uani d 1
O O5 0.36036(19) 1.01521(15) 0.85078(13) 0.01772(19) Uani d 1
O O7 0.3353(2) 1.27545(17) 0.68587(16) 0.0274(3) Uani d 1
Sr Sr1 0.68523(2) 0.87328(2) 0.83645(2) 0.01111(5) Uani d 1
O O6 0.8202(3) 1.0739(2) 0.62887(18) 0.0379(3) Uani d 1
H H6A 0.966(3) 1.135(4) 0.632(4) 0.063(9) Uiso d 1
H H5B 0.232(3) 0.920(2) 0.804(3) 0.035(6) Uiso d 1
H H5A 0.364(4) 1.098(3) 0.800(3) 0.038(6) Uiso d 1
H H7B 0.360(5) 1.377(3) 0.754(3) 0.055(8) Uiso d 1
H H7A 0.406(4) 1.303(3) 0.611(2) 0.046(7) Uiso d 1
H H6B 0.733(6) 1.074(7) 0.556(4) 0.15(2) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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 . 2_567 135.64(12)
O1 C1 C2 . . 134.36(12)
C2 C1 C2 2_567 . 89.99(10)
O2 C2 C1 . 2_567 135.75(12)
O2 C2 C1 . . 134.24(12)
C1 C2 C1 2_567 . 90.01(10)
O3 C3 C4 . . 136.13(13)
O3 C3 C4 . 2_766 133.92(13)
C4 C3 C4 . 2_766 89.94(10)
O4 C4 C3 . . 135.94(13)
O4 C4 C3 . 2_766 134.00(13)
C3 C4 C3 . 2_766 90.06(10)
C1 O1 Sr1 . . 148.28(9)
C2 O2 Sr1 . 1_445 128.17(9)
C2 O2 Sr1 . 2_667 124.95(9)
Sr1 O2 Sr1 1_445 2_667 102.81(3)
C3 O3 Sr1 . . 156.36(10)
C4 O4 Sr1 . 2_666 131.61(9)
Sr1 O5 Sr1 . 2_677 110.03(4)
Sr1 O5 H5B . . 102.5(15)
Sr1 O5 H5B 2_677 . 108.2(16)
Sr1 O5 H5A . . 119.7(16)
Sr1 O5 H5A 2_677 . 111.6(16)
H5B O5 H5A . . 103.7(18)
H7B O7 H7A . . 109(2)
O1 Sr1 O3 . . 104.70(4)
O1 Sr1 O5 . . 80.15(4)
O3 Sr1 O5 . . 153.03(4)
O1 Sr1 O4 . 2_666 74.56(4)
O3 Sr1 O4 . 2_666 76.88(3)
O5 Sr1 O4 . 2_666 79.03(4)
O1 Sr1 O2 . 1_665 142.38(4)
O3 Sr1 O2 . 1_665 100.05(3)
O5 Sr1 O2 . 1_665 90.42(3)
O4 Sr1 O2 2_666 1_665 139.45(4)
O1 Sr1 O6 . . 144.39(5)
O3 Sr1 O6 . . 77.22(5)
O5 Sr1 O6 . . 83.73(5)
O4 Sr1 O6 2_666 . 71.30(4)
O2 Sr1 O6 1_665 . 68.67(4)
O1 Sr1 O2 . 2_667 86.78(3)
O3 Sr1 O2 . 2_667 67.17(3)
O5 Sr1 O2 . 2_667 139.76(3)
O4 Sr1 O2 2_666 2_667 133.52(3)
O2 Sr1 O2 1_665 2_667 77.19(3)
O6 Sr1 O2 . 2_667 124.58(4)
O1 Sr1 O5 . 2_677 72.71(4)
O3 Sr1 O5 . 2_677 136.99(3)
O5 Sr1 O5 . 2_677 69.97(4)
O4 Sr1 O5 2_666 2_677 137.92(3)
O2 Sr1 O5 1_665 2_677 69.86(3)
O6 Sr1 O5 . 2_677 130.06(5)
O2 Sr1 O5 2_667 2_677 69.82(3)
O1 Sr1 Sr1 . 2_777 117.69(3)
O3 Sr1 Sr1 . 2_777 81.92(3)
O5 Sr1 Sr1 . 2_777 119.89(3)
O4 Sr1 Sr1 2_666 2_777 157.83(2)
O2 Sr1 Sr1 1_665 2_777 39.10(2)
O6 Sr1 Sr1 . 2_777 97.87(4)
O2 Sr1 Sr1 2_667 2_777 38.09(2)
O5 Sr1 Sr1 2_677 2_777 63.83(2)
O1 Sr1 Sr1 . 2_677 73.25(2)
O3 Sr1 Sr1 . 2_677 170.71(3)
O5 Sr1 Sr1 . 2_677 36.21(2)
O4 Sr1 Sr1 2_666 2_677 110.74(2)
O2 Sr1 Sr1 1_665 2_677 77.75(2)
O6 Sr1 Sr1 . 2_677 109.88(4)
O2 Sr1 Sr1 2_667 2_677 103.56(2)
O5 Sr1 Sr1 2_677 2_677 33.76(2)
Sr1 Sr1 Sr1 2_777 2_677 91.001(5)
O1 Sr1 H5B . . 67.6(4)
O3 Sr1 H5B . . 142.7(4)
O5 Sr1 H5B . . 16.7(3)
O4 Sr1 H5B 2_666 . 65.8(4)
O2 Sr1 H5B 1_665 . 107.1(3)
O6 Sr1 H5B . . 89.1(4)
O2 Sr1 H5B 2_667 . 143.4(5)
O5 Sr1 H5B 2_677 . 77.6(5)
Sr1 Sr1 H5B 2_777 . 134.8(4)
Sr1 Sr1 H5B 2_677 . 45.5(4)
Sr1 O6 H6A . . 119(2)
Sr1 O6 H6B . . 124(3)
H6A O6 H6B . . 116(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.2499(16)
C1 C2 2_567 1.4664(18)
C1 C2 . 1.4678(17)
C2 O2 . 1.2560(15)
C2 C1 2_567 1.4664(18)
C3 O3 . 1.2494(16)
C3 C4 . 1.4610(19)
C3 C4 2_766 1.4621(18)
C4 O4 . 1.2541(17)
C4 C3 2_766 1.4621(18)
O1 Sr1 . 2.5037(10)
O2 Sr1 1_445 2.5892(10)
O2 Sr1 2_667 2.6473(10)
O3 Sr1 . 2.5223(10)
O4 Sr1 2_666 2.5879(11)
O5 Sr1 . 2.5783(10)
O5 Sr1 2_677 2.7410(11)
O5 H5B . 0.848(15)
O5 H5A . 0.841(15)
O7 H7B . 0.842(16)
O7 H7A . 0.826(16)
Sr1 O4 2_666 2.5879(11)
Sr1 O2 1_665 2.5892(10)
Sr1 O6 . 2.5916(13)
Sr1 O2 2_667 2.6473(10)
Sr1 O5 2_677 2.7410(11)
Sr1 Sr1 2_777 4.0928(3)
Sr1 Sr1 2_677 4.3592(3)
Sr1 H5B . 2.88(2)
O6 H6A . 0.825(17)
O6 H6B . 0.786(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
O6 H6A O7 1_655 0.825(17) 2.052(17) 2.864(2) 168(3)
O5 H5B O3 1_455 0.848(15) 1.933(15) 2.7779(16) 175(2)
O5 H5A O7 . 0.841(15) 1.892(16) 2.7296(16) 174(2)
O7 H7B O1 1_565 0.842(16) 1.957(16) 2.7860(16) 168(3)
O7 H7A O4 1_565 0.826(16) 1.961(16) 2.7666(16) 165(2)
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 . . 1.1(3)
C2 C1 C2 O2 2_567 . -179.7(2)
O1 C1 C2 C1 . 2_567 -179.2(2)
C2 C1 C2 C1 2_567 2_567 0.000000
O3 C3 C4 O4 . . -1.1(3)
C4 C3 C4 O4 2_766 . 179.6(2)
O3 C3 C4 C3 . 2_766 179.3(2)
C4 C3 C4 C3 2_766 2_766 0.000000
C2 C1 O1 Sr1 2_567 . 11.1(3)
C2 C1 O1 Sr1 . . -170.03(12)
C1 C2 O2 Sr1 2_567 1_445 50.8(2)
C1 C2 O2 Sr1 . 1_445 -129.65(14)
C1 C2 O2 Sr1 2_567 2_667 -102.56(17)
C1 C2 O2 Sr1 . 2_667 77.04(18)
C4 C3 O3 Sr1 . . -9.2(4)
C4 C3 O3 Sr1 2_766 . 169.77(16)
C3 C4 O4 Sr1 . 2_666 137.14(14)
C3 C4 O4 Sr1 2_766 2_666 -43.4(2)

_cod_database_fobs_code 2021714
