#------------------------------------------------------------------------------
#$Date: 2023-09-22 04:53:19 +0300 (Fri, 22 Sep 2023) $
#$Revision: 286465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312305.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_2312305
loop_
_publ_author_name
'Timakova, Evgeniya V.'
'Afonina, Liubov I.'
'Drebushchak, Tatiana N.'
'Zakharov, Boris A.'
_publ_section_title
;
 Two new bismuth salts with succinic acid: synthesis, structural,
 spectroscopic and thermal characterization.
;
_journal_coeditor_code           FP3093
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623008124
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Bi (C4 H4 O4)1.5 (H2 O)2], H2 O'
_chemical_formula_moiety         'C6 H10 Bi O8, H2 O'
_chemical_formula_sum            'C6 H12 Bi O9'
_chemical_formula_weight         437.14
_chemical_name_common            'Bismuth succinate hydrate'
_chemical_name_systematic
'Poly[[diaqua(μ₃-butane-1,4-dicarboxylato)hemi(μ-butane-1,4-dicarboxylato)bismuth] 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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.414(4)
_cell_angle_beta                 93.100(4)
_cell_angle_gamma                115.838(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6518(4)
_cell_length_b                   8.2376(4)
_cell_length_c                   9.6402(4)
_cell_measurement_reflns_used    4402
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.9380
_cell_measurement_theta_min      2.1810
_cell_volume                     526.51(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
Mercury (Macrae et al.,  2020) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini ultra diffractometer with a Ruby detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.214
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_description       prism
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2198
_reflns_number_total             2409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fp3093sup1.cif
_cod_data_source_block           1
_cod_database_code               2312305
_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   0.102
_shelx_estimated_absorpt_t_max   0.488
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.41014(3) 0.66131(3) 0.16942(2) 0.01606(8) Uani d 1 . .
O O7W 0.2853(6) 0.6835(6) -0.0773(5) 0.0242(10) Uani d 1 . .
H H7A 0.1622(17) 0.638(8) -0.095(8) 0.036 Uiso d 1 . .
H H7B 0.327(7) 0.766(7) -0.122(7) 0.036 Uiso d 1 . .
O O3 0.7295(6) 1.3719(6) 0.6176(5) 0.0248(10) Uani d 1 . .
O O5 0.0924(6) 0.3731(6) 0.0914(5) 0.0263(11) Uani d 1 . .
O O4 0.8077(7) 1.2187(6) 0.7469(5) 0.0289(11) Uani d 1 . .
O O2 0.5997(6) 1.0149(6) 0.1850(5) 0.0281(11) Uani d 1 . .
O O8W 0.5542(7) 0.4970(6) 0.2786(6) 0.0306(11) Uani d 1 . .
H H8A 0.485(9) 0.410(6) 0.315(7) 0.046 Uiso d 1 . .
H H8B 0.605(10) 0.448(8) 0.218(6) 0.046 Uiso d 1 . .
O O9W 0.3245(9) 0.2004(7) 0.3721(6) 0.0440(14) Uani d 1 . .
H H9A 0.370(12) 0.187(11) 0.448(4) 0.066 Uiso d 1 . .
H H9B 0.309(13) 0.106(7) 0.307(5) 0.066 Uiso d 1 . .
O O6 0.2998(6) 0.3152(6) -0.0301(6) 0.0352(13) Uani d 1 . .
O O1 0.6561(7) 0.9048(6) 0.3598(5) 0.0336(12) Uani d 1 . .
C C5 0.1338(8) 0.2608(8) 0.0048(7) 0.0170(13) Uani d 1 . .
C C4 0.8211(9) 1.2804(8) 0.6360(7) 0.0200(13) Uani d 1 . .
C C1 0.6973(9) 1.0394(8) 0.3034(7) 0.0211(14) Uani d 1 . .
C C6 -0.0180(9) 0.0564(8) -0.0477(7) 0.0214(14) Uani d 1 . .
H H6A -0.010013 0.006227 -0.146494 0.026 Uiso calc 1 . .
H H6B -0.149152 0.045649 -0.045348 0.026 Uiso calc 1 . .
C C2 0.8679(9) 1.2267(9) 0.3760(7) 0.0253(15) Uani d 1 . .
H H2A 0.827651 1.322914 0.374024 0.030 Uiso calc 1 . .
H H2B 0.974305 1.247021 0.320813 0.030 Uiso calc 1 . .
C C3 0.9459(8) 1.2500(8) 0.5313(7) 0.0211(14) Uani d 1 . .
H H3A 0.958065 1.139057 0.536837 0.025 Uiso calc 1 . .
H H3B 1.076751 1.355404 0.558919 0.025 Uiso calc 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'
Bi Bi -4.1077 10.2566 '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
O4 Bi1 O3 2_676 2_676 54.64(14) ?
O4 Bi1 O1 2_676 . 86.78(17) ?
O3 Bi1 O1 2_676 . 74.80(16) ?
O4 Bi1 O8W 2_676 . 130.06(16) ?
O3 Bi1 O8W 2_676 . 75.49(15) ?
O1 Bi1 O8W . . 77.07(16) ?
O4 Bi1 O5 2_676 . 79.89(15) ?
O3 Bi1 O5 2_676 . 74.84(15) ?
O1 Bi1 O5 . . 149.21(16) ?
O8W Bi1 O5 . . 90.47(15) ?
O4 Bi1 O7W 2_676 . 83.46(15) ?
O3 Bi1 O7W 2_676 . 132.96(14) ?
O1 Bi1 O7W . . 128.25(14) ?
O8W Bi1 O7W . . 142.31(16) ?
O5 Bi1 O7W . . 77.86(15) ?
O4 Bi1 O2 2_676 . 76.02(15) ?
O3 Bi1 O2 2_676 . 108.33(15) ?
O1 Bi1 O2 . . 51.84(14) ?
O8W Bi1 O2 . . 122.95(15) ?
O5 Bi1 O2 . . 146.45(15) ?
O7W Bi1 O2 . . 76.51(14) ?
O4 Bi1 O6 2_676 2_665 149.94(15) ?
O3 Bi1 O6 2_676 2_665 148.81(16) ?
O1 Bi1 O6 . 2_665 86.14(17) ?
O8W Bi1 O6 . 2_665 76.32(16) ?
O5 Bi1 O6 . 2_665 118.51(14) ?
O7W Bi1 O6 . 2_665 78.21(15) ?
O2 Bi1 O6 . 2_665 76.66(14) ?
O4 Bi1 C4 2_676 2_676 27.40(16) ?
O3 Bi1 C4 2_676 2_676 27.25(16) ?
O1 Bi1 C4 . 2_676 79.35(18) ?
O8W Bi1 C4 . 2_676 102.69(18) ?
O5 Bi1 C4 . 2_676 76.08(16) ?
O7W Bi1 C4 . 2_676 108.83(17) ?
O2 Bi1 C4 . 2_676 92.14(16) ?
O6 Bi1 C4 2_665 2_676 165.25(17) ?
O4 Bi1 C1 2_676 . 81.70(17) ?
O3 Bi1 C1 2_676 . 92.55(16) ?
O1 Bi1 C1 . . 25.87(16) ?
O8W Bi1 C1 . . 99.62(18) ?
O5 Bi1 C1 . . 161.45(16) ?
O7W Bi1 C1 . . 102.38(17) ?
O2 Bi1 C1 . . 26.03(16) ?
O6 Bi1 C1 2_665 . 79.25(16) ?
C4 Bi1 C1 2_676 . 86.48(17) ?
C4 O3 Bi1 . 2_676 93.2(4) ?
C5 O5 Bi1 . . 103.5(3) ?
C4 O4 Bi1 . 2_676 93.2(4) ?
C1 O2 Bi1 . . 89.1(4) ?
C5 O6 Bi1 . 2_665 162.4(4) ?
C1 O1 Bi1 . . 98.7(4) ?
O6 C5 O5 . . 120.4(5) ?
O6 C5 C6 . . 120.6(5) ?
O5 C5 C6 . . 118.9(5) ?
O3 C4 O4 . . 118.9(6) ?
O3 C4 C3 . . 120.3(6) ?
O4 C4 C3 . . 120.8(5) ?
O3 C4 Bi1 . 2_676 59.5(3) ?
O4 C4 Bi1 . 2_676 59.4(3) ?
C3 C4 Bi1 . 2_676 179.7(4) ?
O2 C1 O1 . . 120.1(6) ?
O2 C1 C2 . . 120.2(6) ?
O1 C1 C2 . . 119.7(6) ?
O2 C1 Bi1 . . 64.9(3) ?
O1 C1 Bi1 . . 55.4(3) ?
C2 C1 Bi1 . . 171.9(5) ?
C5 C6 C6 . 2 110.3(6) ?
C1 C2 C3 . . 114.8(5) ?
C4 C3 C2 . . 114.2(5) ?
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
Bi1 O4 2_676 2.376(4) n
Bi1 O3 2_676 2.378(4) n
Bi1 O1 . 2.384(5) n
Bi1 O8W . 2.438(5) n
Bi1 O5 . 2.473(4) n
Bi1 O7W . 2.588(4) n
Bi1 O2 . 2.592(4) n
Bi1 O6 2_665 2.613(4) n
Bi1 C4 2_676 2.755(6) n
Bi1 C1 . 2.863(6) ?
O3 C4 . 1.263(7) ?
O5 C5 . 1.267(7) ?
O4 C4 . 1.270(7) ?
O2 C1 . 1.256(8) ?
O6 C5 . 1.242(7) ?
O1 C1 . 1.264(7) ?
C5 C6 . 1.519(7) ?
C4 C3 . 1.483(9) ?
C1 C2 . 1.502(8) ?
C6 C6 2 1.532(12) ?
C2 C3 . 1.522(9) ?
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
O7W H7A O5 2_565 0.839(10) 1.91(3) 2.710(6) 158(7) yes
O7W H7B O2 2_675 0.839(10) 1.89(2) 2.707(6) 165(7) yes
O8W H8A O9W . 0.843(10) 1.853(15) 2.692(7) 173(7) yes
O8W H8B O7W 2_665 0.844(10) 2.002(13) 2.845(7) 177(6) yes
O9W H9A O1 2_666 0.840(10) 2.14(4) 2.913(7) 154(8) yes
O9W H9B O4 2_666 0.842(10) 2.34(5) 3.063(7) 144(7) 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Bi1 O6 C5 O5 2_665 . . . -159.5(11) ?
Bi1 O6 C5 C6 2_665 . . . 24.5(18) ?
Bi1 O5 C5 O6 . . . . -5.9(7) ?
Bi1 O5 C5 C6 . . . . 170.1(4) ?
Bi1 O3 C4 O4 2_676 . . . -1.2(6) ?
Bi1 O3 C4 C3 2_676 . . . -179.8(5) ?
Bi1 O4 C4 O3 2_676 . . . 1.2(6) ?
Bi1 O4 C4 C3 2_676 . . . 179.8(5) ?
Bi1 O2 C1 O1 . . . . -4.9(6) ?
Bi1 O2 C1 C2 . . . . 172.9(5) ?
Bi1 O1 C1 O2 . . . . 5.4(7) ?
Bi1 O1 C1 C2 . . . . -172.4(5) ?
O6 C5 C6 C6 . . . 2 82.2(9) ?
O5 C5 C6 C6 . . . 2 -93.8(8) ?
O2 C1 C2 C3 . . . . 167.8(6) ?
O1 C1 C2 C3 . . . . -14.4(9) ?
O3 C4 C3 C2 . . . . -34.4(8) ?
O4 C4 C3 C2 . . . . 147.1(6) ?
C1 C2 C3 C4 . . . . -76.0(7) ?

_cod_database_fobs_code 2312305
