Two new bismuth salts with succinic acid: synthesis, structural, spectroscopic and thermal characterization.
Timakova, Evgeniya V.; Afonina, Liubov I.; Drebushchak, Tatiana N.; Zakharov, Boris A.; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S2053229623008124

data_2312305
_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(\m~3~-butane-1,4-dicarboxylato)hemi(\m-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)
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_cell_measurement_temperature    294(2)
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_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 <i>et al.</i>,  2020)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
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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'
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'Agilent Xcalibur Gemini ultra diffractometer with a Ruby detector'
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -12
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_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/[\s^2^(Fo^2^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            fp3093sup1.cif
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_shelx_estimated_absorpt_t_min   0.102
_shelx_estimated_absorpt_t_max   0.488
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_cod_database_fobs_code 2312305