Bismuth gallate coordination networks inspired by an active pharmaceutical ingredient
Svensson Grape, Erik; Rooth, Victoria; Smolders, Simon; Thiriez, Ambre; Takki, Sofia; De Vos, Dirk; Willhammar, Tom; Inge, A. Ken; Dalton Transactions  (2022) –; doi:10.1039/D2DT02260E

data_7711155
_publ_section_title
;
 Bismuth gallate coordination networks inspired by an active
 pharmaceutical ingredient
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02260E
_journal_year                    2022
_chemical_formula_sum            'C9 H9 Bi O6'
_chemical_formula_weight         422.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.73(4)
_cell_length_b                   6.84(3)
_cell_length_c                   16.87(8)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.896
_cell_measurement_theta_min      0.085
_cell_volume                     892(7)
_computing_cell_refinement
;
Kabsch, W. (2010). XDS. Acta Crystallographica Section D:
Biological Crystallography, 66(2), 125-132.
;
_computing_data_collection
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, Wei Wan.
(2018, April 11). Instamatic (Version 0.6). Zenodo.
http://doi.org/10.5281/zenodo.1217026
;
_computing_data_reduction
;
Kabsch, W. (2010). XDS. Acta Crystallographica Section D:
Biological Crystallography, 66(2), 125-132.
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.724
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'continuous rotation'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_av_unetI/netI     0.1871
_diffrn_reflns_Laue_measured_fraction_full 0.729
_diffrn_reflns_Laue_measured_fraction_max 0.724
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3234
_diffrn_reflns_point_group_measured_fraction_full 0.715
_diffrn_reflns_point_group_measured_fraction_max 0.706
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.896
_diffrn_reflns_theta_min         0.085
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_description       rod
_exptl_crystal_F_000             209
_refine_diff_density_max         2.214
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       379(155)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.3377
_refine_ls_R_factor_gt           0.3069
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.7000P)^2^+6.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6519
_refine_ls_wR_factor_ref         0.6940
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.694
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                993
_reflns_number_total             1278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02260e2.cif
_cod_data_source_block           1EtOH_stored
_cod_original_cell_volume        891(8)
_cod_database_code               7711155
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              11100
_shelx_hkl_checksum              45607