#------------------------------------------------------------------------------
#$Date: 2022-09-06 01:52:16 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711154
loop_
_publ_author_name
'Svensson Grape, Erik'
'Rooth, Victoria'
'Smolders, Simon'
'Thiriez, Ambre'
'Takki, Sofia'
'De Vos, Dirk'
'Willhammar, Tom'
'Inge, A. Ken'
_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            'C7 H3 Bi O5'
_chemical_formula_weight         376.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                 104.8(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.75(6)
_cell_length_b                   7.64(4)
_cell_length_c                   10.11(5)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.897
_cell_measurement_theta_min      0.113
_cell_volume                     877(8)
_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 0.905
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'JOEL JEM-2100 LaB6'
_diffrn_measurement_method       'continuous rotation'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2322
_diffrn_reflns_av_unetI/netI     0.2051
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7034
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.897
_diffrn_reflns_theta_min         0.113
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.846
_exptl_crystal_description       plate
_exptl_crystal_F_000             169
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.2390
_refine_ls_R_factor_gt           0.2043
_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)+(0.2298P)²+2.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4858
_refine_ls_wR_factor_ref         0.5092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1240
_reflns_number_total             1590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02260e2.cif
_cod_data_source_block           2
_cod_original_cell_volume        878(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711154
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.5361(3) 0.9729(3) 0.7056(3) 0.0440(12) Uani 1 1 d . . . . .
O1 O 0.132(5) 0.476(4) 0.728(3) 0.130(10) Uani 1 1 d . U . . .
H1 H 0.102407 0.402858 0.769207 0.195 Uiso 1 1 calc DR U . . .
O2 O 0.076(4) 0.271(4) 0.570(3) 0.129(10) Uani 1 1 d D U . . .
O3 O 0.404(2) 0.376(2) 0.2955(17) 0.055(3) Uani 1 1 d . U . . .
O4 O 0.467(2) 0.7247(19) 0.3407(17) 0.055(3) Uani 1 1 d . U . . .
O5 O 0.390(2) 0.921(2) 0.5308(17) 0.056(3) Uani 1 1 d . U . . .
C1 C 0.146(4) 0.407(4) 0.612(3) 0.117(10) Uani 1 1 d D U . . .
C2 C 0.217(2) 0.485(2) 0.541(2) 0.057(3) Uani 1 1 d D U . . .
C3 C 0.272(2) 0.385(2) 0.453(2) 0.055(3) Uani 1 1 d . U . . .
H3 H 0.252115 0.267524 0.437096 0.067 Uiso 1 1 calc R U . . .
C4 C 0.358(2) 0.463(2) 0.387(2) 0.053(3) Uani 1 1 d . U . . .
C5 C 0.380(3) 0.653(2) 0.398(2) 0.054(3) Uani 1 1 d . U . . .
C6 C 0.346(3) 0.750(2) 0.508(2) 0.054(3) Uani 1 1 d . U . . .
C7 C 0.256(3) 0.672(2) 0.566(2) 0.055(3) Uani 1 1 d . U . . .
H7 H 0.221689 0.741605 0.620551 0.066 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Bi1 O3 86.6(8) . 4_576 ?
O5 Bi1 O4 92.2(8) . 4_576 ?
O3 Bi1 O4 73.9(7) 4_576 4_576 ?
O5 Bi1 O4 92.7(7) . 3_676 ?
O3 Bi1 O4 66.9(6) 4_576 3_676 ?
O4 Bi1 O4 140.0(4) 4_576 3_676 ?
C1 O1 H1 109.5 . . ?
C4 O3 Bi1 116.7(13) . 4_575 ?
C5 O4 Bi1 113.0(11) . 4_575 ?
C5 O4 Bi1 119.0(13) . 3_676 ?
Bi1 O4 Bi1 120.9(7) 4_575 3_676 ?
C6 O5 Bi1 119.2(16) . . ?
O2 C1 O1 113(3) . . ?
O2 C1 C2 126(2) . . ?
O1 C1 C2 121(3) . . ?
C1 C2 C3 121(2) . . ?
C1 C2 C7 122(2) . . ?
C3 C2 C7 116.0(18) . . ?
C2 C3 C4 122.0(17) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
O3 C4 C5 116.2(17) . . ?
O3 C4 C3 123.1(16) . . ?
C5 C4 C3 119.6(17) . . ?
O4 C5 C6 118.5(17) . . ?
O4 C5 C4 118.7(17) . . ?
C6 C5 C4 118.8(16) . . ?
O5 C6 C7 125.8(16) . . ?
O5 C6 C5 116.1(17) . . ?
C7 C6 C5 117.2(18) . . ?
C6 C7 C2 122.9(16) . . ?
C6 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O5 2.16(2) . ?
Bi1 O3 2.30(2) 4_576 ?
Bi1 O4 2.315(17) 4_576 ?
Bi1 O4 2.356(19) 3_676 ?
O1 C1 1.34(3) . ?
O1 H1 0.8200 . ?
O2 C1 1.32(4) . ?
O3 C4 1.36(2) . ?
O4 C5 1.41(3) . ?
O5 C6 1.40(3) . ?
C1 C2 1.368(19) . ?
C2 C3 1.44(3) . ?
C2 C7 1.51(3) . ?
C3 C4 1.47(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.47(3) . ?
C5 C6 1.47(2) . ?
C6 C7 1.46(3) . ?
C7 H7 0.9300 . ?
