#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:06:59 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/18/2311866.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_2311866
loop_
_publ_author_name
'Smith, Graham'
'Wermuth, Urs D.'
_publ_section_title
;
 The coordination complex structures and hydrogen bonding in the
 three-dimensional alkaline earth metal salts (Mg, Ca, Sr and Ba) of
 (4-aminophenyl)arsonic acid.
;
_journal_coeditor_code           OV3082
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              61
_journal_page_last               67
_journal_paper_doi               10.1107/S2053229616019434
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ba (C6 H7 As N O3)2 (H2 O)3]'
_chemical_formula_moiety         'C12 H20 As2 Ba N2 O9'
_chemical_formula_sum            'C12 H20 As2 Ba N2 O9'
_chemical_formula_weight         623.92
_chemical_name_common            'barium p-arsanilate trihydrate'
_chemical_name_systematic
;
catena-Poly[[triaquabarium]-bis[μ₂-hydrogen
(4-aminophenyl)arsonato-κ²O:O']]
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 98.214(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9997(8)
_cell_length_b                   7.7305(6)
_cell_length_c                   23.979(2)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      4.60
_cell_volume                     1834.6(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3485
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.794
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0228
_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)+(0.0262P)²+0.1187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1696
_reflns_number_total             1801
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3082sup1.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1834.7(3)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2311866
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 -x,-y,-z
4 1/2+x,-y,z
5 1/2+x,1/2+y,1/2+z
6 -x,1/2+y,1/2-z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ba Ba1 0.75000 0.28700(3) 0.50000 0.01450(10) Uani d S 1.000
As As1 0.43401(3) 0.05954(4) 0.408300(10) 0.01220(10) Uani d . 1.000
O O1W 0.5902(2) 0.4300(3) 0.57359(12) 0.0261(8) Uani d D 1.000
O O2W 0.75000 0.6465(5) 0.50000 0.0350(11) Uani d SD 1.000
O O11 0.5036(2) 0.2376(3) 0.43911(10) 0.0208(7) Uani d . 1.000
O O12 0.30116(19) -0.0164(3) 0.43546(9) 0.0205(7) Uani d . 1.000
O O13 0.55376(19) -0.1064(3) 0.41966(10) 0.0182(7) Uani d D 1.000
N N4 0.3301(3) 0.0886(4) 0.15278(13) 0.0264(10) Uani d D 1.000
C C1 0.3921(3) 0.0829(4) 0.32900(13) 0.0143(9) Uani d . 1.000
C C2 0.2955(3) -0.0255(4) 0.29931(14) 0.0174(9) Uani d . 1.000
C C3 0.2734(3) -0.0207(4) 0.24105(13) 0.0174(9) Uani d . 1.000
C C4 0.3463(3) 0.0915(4) 0.21100(13) 0.0175(9) Uani d . 1.000
C C5 0.4402(3) 0.2028(4) 0.24149(15) 0.0202(10) Uani d . 1.000
C C6 0.4626(3) 0.1983(4) 0.30002(14) 0.0180(9) Uani d . 1.000
H H2 0.24500 -0.10250 0.31910 0.0210 Uiso c R 1.000
H H3 0.20750 -0.09500 0.22110 0.0210 Uiso c R 1.000
H H5 0.48910 0.28230 0.22190 0.0240 Uiso c R 1.000
H H6 0.52650 0.27470 0.32020 0.0220 Uiso c R 1.000
H H11W 0.555(3) 0.534(3) 0.5741(18) 0.0390 Uiso d D 1.000
H H12W 0.534(3) 0.358(4) 0.5849(17) 0.0390 Uiso d D 1.000
H H13 0.636(2) -0.071(4) 0.4302(14) 0.0270 Uiso d D 1.000
H H21W 0.688(4) 0.715(5) 0.509(2) 0.0520 Uiso d D 1.000
H H41 0.259(3) 0.040(5) 0.1339(14) 0.0320 Uiso d D 1.000
H H42 0.355(4) 0.180(4) 0.1350(15) 0.0320 Uiso d D 1.000
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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 '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
O1W Ba1 O2W . . 66.52(5) no
O1W Ba1 O11 . . 80.60(7) no
O1W Ba1 O1W . 2_656 133.03(7) no
O1W Ba1 O11 . 2_656 106.02(7) no
O1W Ba1 O12 . 3_656 76.71(7) no
O1W Ba1 O12 . 4_555 148.07(6) no
O2W Ba1 O11 . . 98.11(5) no
O1W Ba1 O2W 2_656 . 66.52(5) no
O2W Ba1 O11 . 2_656 98.11(5) no
O2W Ba1 O12 . 3_656 140.93(5) no
O2W Ba1 O12 . 4_555 140.93(5) no
O1W Ba1 O11 2_656 . 106.02(7) no
O11 Ba1 O11 . 2_656 163.77(7) no
O11 Ba1 O12 . 3_656 88.13(7) no
O11 Ba1 O12 . 4_555 79.25(6) no
O1W Ba1 O11 2_656 2_656 80.60(7) no
O1W Ba1 O12 2_656 3_656 148.07(6) no
O1W Ba1 O12 2_656 4_555 76.71(7) no
O11 Ba1 O12 2_656 3_656 79.25(6) no
O11 Ba1 O12 2_656 4_555 88.13(7) no
O12 Ba1 O12 3_656 4_555 78.13(7) no
O11 As1 O12 . . 115.03(11) no
O11 As1 O13 . . 107.67(10) no
O11 As1 C1 . . 112.60(12) no
O12 As1 O13 . . 104.29(11) no
O12 As1 C1 . . 110.54(12) no
O13 As1 C1 . . 105.91(12) no
Ba1 O11 As1 . . 130.25(11) no
Ba1 O12 As1 3_656 . 136.46(11) no
Ba1 O1W H11W . . 130(3) no
Ba1 O1W H12W . . 114(2) no
H11W O1W H12W . . 108(3) no
H21W O2W H21W . 2_656 105(4) no
Ba1 O2W H21W . 2_656 128(3) no
Ba1 O2W H21W . . 128(3) no
As1 O13 H13 . . 114(2) no
C4 N4 H41 . . 120(2) no
H41 N4 H42 . . 111(3) no
C4 N4 H42 . . 118(2) no
As1 C1 C6 . . 120.6(2) no
As1 C1 C2 . . 119.5(2) no
C2 C1 C6 . . 119.8(3) no
C1 C2 C3 . . 119.9(3) no
C2 C3 C4 . . 121.2(3) no
N4 C4 C5 . . 120.7(3) no
N4 C4 C3 . . 121.1(3) no
C3 C4 C5 . . 118.2(3) no
C4 C5 C6 . . 120.8(3) no
C1 C6 C5 . . 120.2(3) no
C1 C2 H2 . . 120.00 no
C3 C2 H2 . . 120.00 no
C2 C3 H3 . . 119.00 no
C4 C3 H3 . . 119.00 no
C4 C5 H5 . . 120.00 no
C6 C5 H5 . . 120.00 no
C1 C6 H6 . . 120.00 no
C5 C6 H6 . . 120.00 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 O1W . 2.774(2) yes
Ba1 O2W . 2.779(4) yes
Ba1 O11 . 2.706(2) yes
Ba1 O1W 2_656 2.774(2) yes
Ba1 O11 2_656 2.706(2) yes
Ba1 O12 3_656 2.694(2) yes
Ba1 O12 4_555 2.694(2) yes
As1 O11 . 1.667(2) no
As1 O12 . 1.668(2) no
As1 O13 . 1.749(2) no
As1 C1 . 1.897(3) no
O1W H11W . 0.88(2) no
O1W H12W . 0.86(3) no
O2W H21W . 0.87(4) no
O2W H21W 2_656 0.87(4) no
O13 H13 . 0.87(2) no
N4 C4 . 1.382(4) no
N4 H41 . 0.87(3) no
N4 H42 . 0.88(3) no
C1 C2 . 1.395(4) no
C1 C6 . 1.384(4) no
C2 C3 . 1.383(5) no
C3 C4 . 1.398(4) no
C4 C5 . 1.400(4) no
C5 C6 . 1.390(5) no
C2 H2 . 0.9500 no
C3 H3 . 0.9500 no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
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
_geom_hbond_publ_flag
O1W H11W O11 3_666 0.88(2) 1.87(2) 2.738(3) 168(4) yes
O1W H12W O13 3_656 0.86(3) 2.13(3) 2.902(3) 149(3) yes
O13 H13 O12 4_555 0.87(2) 1.77(2) 2.626(3) 167(3) yes
O2W H21W O11 3_666 0.87(4) 2.46(4) 3.229(2) 149(3) yes
N4 H41 O1W 5_444 0.87(3) 2.23(3) 3.092(4) 171(3) yes
N4 H42 O13 6_655 0.88(3) 2.37(3) 3.241(4) 170(3) yes
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
_geom_torsion_publ_flag
O1W Ba1 O11 As1 . . -129.08(16) no
O2W Ba1 O11 As1 . . 166.49(14) no
O1W Ba1 O11 As1 2_656 . 98.70(15) no
O12 Ba1 O11 As1 3_656 . -52.24(15) no
O12 Ba1 O11 As1 4_555 . 26.03(14) no
O12 As1 O11 Ba1 . . 113.92(14) no
O13 As1 O11 Ba1 . . -1.84(18) no
C1 As1 O11 Ba1 . . -118.21(16) no
O11 As1 O12 Ba1 . 3_656 -106.90(17) no
O13 As1 O12 Ba1 . 3_656 10.78(18) no
C1 As1 O12 Ba1 . 3_656 124.21(17) no
O11 As1 C1 C2 . . -158.6(2) no
O11 As1 C1 C6 . . 25.7(3) no
O12 As1 C1 C2 . . -28.4(3) no
O12 As1 C1 C6 . . 155.9(2) no
O13 As1 C1 C2 . . 84.0(3) no
O13 As1 C1 C6 . . -91.7(3) no
As1 C1 C2 C3 . . -173.9(2) no
C6 C1 C2 C3 . . 1.9(5) no
As1 C1 C6 C5 . . 173.8(2) no
C2 C1 C6 C5 . . -1.9(5) no
C1 C2 C3 C4 . . -0.1(5) no
C2 C3 C4 N4 . . 176.0(3) no
C2 C3 C4 C5 . . -1.7(5) no
N4 C4 C5 C6 . . -176.0(3) no
C3 C4 C5 C6 . . 1.7(5) no
C4 C5 C6 C1 . . 0.1(5) no
