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_2312306
_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          '[Bi2 (C4 H4 O4)2 O (H2 O)2], H2 O'
_chemical_formula_moiety         'C8 H12 Bi2 O11, H2 O'
_chemical_formula_sum            'C8 H14 Bi2 O12'
_chemical_formula_weight         720.15
_chemical_name_common            'Bismuth succinate hydrate'
_chemical_name_systematic
'Poly[[\m-aqua-aqua(\m~3~-butane-1,4-dicarboxylato)(\m-butane-1,4-dicarboxylato)-\m-oxido-dibismuth] 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                81.457(4)
_cell_angle_beta                 75.553(4)
_cell_angle_gamma                77.881(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8258(4)
_cell_length_b                   9.6629(4)
_cell_length_c                   10.1924(5)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.0970
_cell_measurement_theta_min      2.0560
_cell_volume                     725.97(6)
_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
;
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 0.926
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini ultra diffractometer with a Ruby detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9399
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.158
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    24.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.294
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2902
_reflns_number_total             3303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3093sup1.cif
_cod_data_source_block           2
_cod_database_code               2312306
_shelx_estimated_absorpt_t_min   0.065
_shelx_estimated_absorpt_t_max   0.122
_shelx_hkl_checksum              63617
_shelx_res_checksum              38407
_cod_database_fobs_code 2312306