#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:25:18 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716272.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_7716272
loop_
_publ_author_name
'Contini, Laura'
'Paul, Arundhati'
'Mazzei, Luca'
'Ciurli, Stefano'
'Roncarati, Davide'
'Braga, Dario'
'Grepioni, Fabrizia'
_publ_section_title
;
 Is bismuth(III) able to inhibit the activity of urease? Puzzling results
 in the quest for soluble urease complexes for agrochemical and medicinal
 applications.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10553
_journal_page_last               10562
_journal_paper_doi               10.1039/d4dt00778f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H22 Bi N5 O11'
_chemical_formula_sum            'C14 H22 Bi N5 O11'
_chemical_formula_weight         645.332
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           Expo2014
_audit_update_record
;
2024-03-14 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                96.318(3)
_cell_angle_beta                 96.953(3)
_cell_angle_gamma                113.171(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0539(12)
_cell_length_b                   11.9390(11)
_cell_length_c                   6.8072(6)
_cell_measurement_temperature    293
_cell_volume                     953.59(15)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  Xpert-PRO
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540560
_exptl_absorpt_coefficient_mu    18.872
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_pd_meas_2theta_range_max        64.980
_pd_meas_2theta_range_min        4.010
_pd_proc_ls_prof_R_factor        0.06383
_pd_proc_ls_prof_wR_expected     0.03817
_pd_proc_ls_prof_wR_factor       0.08161
_pd_proc_number_of_points        2346
_refine_ls_goodness_of_fit_all   2.13797
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     38
_refine_ls_number_reflns         677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.13797
_refine_ls_R_I_factor            0.08607
_reflns_d_resolution_high        11.805
_reflns_d_resolution_low         1.434
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              -8
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             677
_cod_data_source_file            d4dt00778f2.cif
_cod_data_source_block           global
_cod_depositor_comments
'Adding full bibliography for 7716272--7716273.cif.'
_cod_original_cell_volume        953.59(16)
_cod_database_code               7716272
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-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_occupancy
_atom_site_adp_type
O O1 0.3466 1.0687 0.5369 0.0380 1.0000 Uiso
O O2 0.5109 1.1204 0.7619 0.0380 1.0000 Uiso
O O3 -0.0872 0.8688 0.5044 0.0380 1.0000 Uiso
O O5 0.0937 0.7196 0.2802 0.0380 1.0000 Uiso
O O6 0.1635 0.5737 0.2383 0.0380 1.0000 Uiso
O O7 0.1815 1.0318 0.8795 0.0380 1.0000 Uiso
O O8 0.1491 1.0202 1.1955 0.0380 1.0000 Uiso
N N1 0.2590 0.8236 0.6627 0.0380 1.0000 Uiso
N N2 0.0191 0.7678 0.7578 0.0380 1.0000 Uiso
C C1 0.3612 0.9290 0.7748 0.0380 1.0000 Uiso
C C2 0.4091 1.0454 0.6897 0.0380 1.0000 Uiso
C C3 -0.0991 0.6982 0.6550 0.0380 1.0000 Uiso
C C4 -0.1511 0.7600 0.5127 0.0380 1.0000 Uiso
C C5 0.2765 0.7569 0.4819 0.0380 1.0000 Uiso
C C6 0.1707 0.6788 0.3251 0.0380 1.0000 Uiso
C C7 0.0273 0.8460 0.9472 0.0380 1.0000 Uiso
C C8 0.1266 0.9725 1.0078 0.0380 1.0000 Uiso
C C9 0.2047 0.7446 0.8074 0.0380 1.0000 Uiso
C C10 0.0767 0.6838 0.7672 0.0380 1.0000 Uiso
H H1 0.4304 0.8972 0.8079 0.0456 1.0000 Uiso
H H2 -0.1078 0.6110 0.5665 0.0456 1.0000 Uiso
H H3 0.3160 0.6941 0.5246 0.0456 1.0000 Uiso
H H4 0.3355 0.8260 0.4069 0.0456 1.0000 Uiso
H H5 0.0249 0.7930 1.0713 0.0456 1.0000 Uiso
H H6 -0.0501 0.8631 0.9347 0.0456 1.0000 Uiso
H H7 0.2355 0.6700 0.8106 0.0456 1.0000 Uiso
H H8 0.2363 0.8035 0.9575 0.0456 1.0000 Uiso
H H9 0.0462 0.6181 0.6251 0.0456 1.0000 Uiso
H H10 0.0522 0.6286 0.8871 0.0456 1.0000 Uiso
Bi Bi 0.1319 0.9258 0.5361 0.0127 1.0000 Uiso
H H11 0.3564 0.9935 0.8959 0.0456 1.0000 Uiso
O O4 -0.2562 0.7254 0.4753 0.0380 1.0000 Uiso
H H12 -0.1511 0.6744 0.7704 0.0456 1.0000 Uiso
H H13 -0.3085 0.6931 0.5701 0.0456 1.0000 Uiso
O O9 0.4057 1.1821 0.2500 0.0380 1.0000 Uiso
H H14 0.3705 1.1491 0.3645 0.0456 1.0000 Uiso
H H15 0.3659 1.2115 0.1479 0.0456 1.0000 Uiso
O O10 -0.1180 0.5669 0.1351 0.0380 1.0000 Uiso
H H16 -0.1547 0.4892 0.0454 0.0456 1.0000 Uiso
H H17 -0.0400 0.6111 0.1095 0.0456 1.0000 Uiso
C C11 0.3494 1.4064 0.0650 0.0380 1.0000 Uiso
C C12 0.4162 1.5590 0.3518 0.0380 1.0000 Uiso
C C13 0.4431 1.6545 0.2340 0.0380 1.0000 Uiso
C C14 0.4216 1.6202 0.0340 0.0380 1.0000 Uiso
H H18 0.4652 1.7327 0.2844 0.0456 1.0000 Uiso
H H19 0.4741 1.6615 0.6165 0.0456 1.0000 Uiso
N N4 0.3763 1.4987 -0.0485 0.0380 1.0000 Uiso
N N5 0.3698 1.4395 0.2686 0.0380 1.0000 Uiso
N N3 0.4362 1.5877 0.5508 0.0380 1.0000 Uiso
O O11 0.3095 1.2974 -0.0184 0.0380 1.0000 Uiso
H H20 0.3334 1.4747 -0.1918 0.0456 1.0000 Uiso
H H21 0.4294 1.5026 0.5723 0.0456 1.0000 Uiso
H H22 0.4420 1.6902 -0.0623 0.0456 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bismuth '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
O1 C2 O2 121.28 . .
O1 C2 C1 121.11 . .
O2 C2 C1 117.59 . .
O3 C4 C3 114.37 . .
O3 C4 O4 119.93 . .
O5 C6 O6 122.54 . .
O5 C6 C5 120.37 . .
O6 C6 C5 117.07 . .
C8 O7 Bi 116.99 . .
O7 C8 O8 121.51 . .
O7 C8 C7 122.78 . .
O8 C8 C7 115.62 . .
C1 N1 C5 114.84 . .
C1 N1 C9 108.26 . .
N1 C1 C2 120.00 . .
N1 C1 H1 108.86 . .
N1 C1 H11 121.38 . .
C5 N1 C9 115.10 . .
N1 C5 C6 116.13 . .
N1 C5 H3 110.63 . .
N1 C5 H4 108.15 . .
N1 C9 C10 116.51 . .
N1 C9 H7 108.68 . .
N1 C9 H8 106.57 . .
C3 N2 C7 111.73 . .
C3 N2 C10 109.70 . .
N2 C3 C4 118.37 . .
N2 C3 H2 109.31 . .
N2 C3 H12 107.39 . .
C7 N2 C10 117.14 . .
N2 C7 C8 118.66 . .
N2 C7 H5 108.99 . .
N2 C7 H6 106.97 . .
N2 C10 C9 116.04 . .
N2 C10 H9 107.66 . .
N2 C10 H10 110.30 . .
C2 C1 H1 107.61 . .
C2 C1 H11 81.02 . .
H1 C1 H11 115.23 . .
C4 C3 H2 106.49 . .
C4 C3 H12 107.41 . .
C3 C4 O4 120.01 . .
H2 C3 H12 107.41 . .
C4 O4 H13 125.29 . .
C6 C5 H3 106.66 . .
C6 C5 H4 107.19 . .
H3 C5 H4 107.76 . .
C8 C7 H5 109.00 . .
C8 C7 H6 106.29 . .
H5 C7 H6 106.21 . .
C10 C9 H7 107.62 . .
C10 C9 H8 110.18 . .
C9 C10 H9 109.74 . .
C9 C10 H10 106.17 . .
H7 C9 H8 106.89 . .
H9 C10 H10 106.55 . .
H14 O9 H15 121.03 . .
H16 O10 H17 109.46 . .
N4 C11 N5 118.10 . .
N4 C11 O11 119.74 . .
C11 N4 C14 122.63 . .
C11 N4 H20 115.86 . .
N5 C11 O11 122.16 . .
C11 N5 C12 119.82 . .
C13 C12 N5 122.01 . .
C13 C12 N3 119.89 . .
C12 C13 C14 117.33 . .
C12 C13 H18 123.40 . .
N5 C12 N3 118.10 . .
C12 N3 H19 123.91 . .
C12 N3 H21 94.23 . .
C14 C13 H18 118.88 . .
C13 C14 N4 120.10 . .
C13 C14 H22 119.95 . .
N4 C14 H22 119.95 . .
C14 N4 H20 117.18 . .
H19 N3 H21 134.81 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.364461 .
O2 C2 1.271955 .
O3 C4 1.249470 .
O5 C6 1.297968 .
O6 C6 1.289581 .
O7 C8 1.290714 .
O7 Bi 2.413039 .
O8 C8 1.288601 .
N1 C1 1.471962 .
N1 C5 1.482083 .
N1 C9 1.486490 .
N2 C3 1.470558 .
N2 C7 1.472544 .
N2 C10 1.473471 .
C1 C2 1.496291 .
C1 H1 1.118194 .
C1 H11 1.089607 .
C3 C4 1.528313 .
C3 H2 1.100922 .
C3 H12 1.088595 .
C4 O4 1.250607 .
C5 C6 1.525373 .
C5 H3 1.108351 .
C5 H4 1.105579 .
C7 C8 1.524525 .
C7 H5 1.106112 .
C7 H6 1.102318 .
C9 C10 1.511547 .
C9 H7 1.113258 .
C9 H8 1.104623 .
C10 H9 1.097023 .
C10 H10 1.103850 .
O4 H13 0.992725 .
O9 H14 0.992822 .
O9 H15 0.992958 .
O10 H16 0.957955 .
O10 H17 0.992940 .
C11 N4 1.372279 .
C11 N5 1.362061 .
C11 O11 1.232682 .
C12 C13 1.421503 .
C12 N5 1.334988 .
C12 N3 1.327560 .
C13 C14 1.339523 .
C13 H18 0.875315 .
C14 N4 1.354452 .
C14 H22 1.089021 .
H19 N3 0.858938 .
N4 H20 1.013513 .
N3 H21 1.013155 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Bi O7 C8 O8 178.18 . . . .
Bi O7 C8 C7 -5.49 . . . .
C5 N1 C1 C2 72.21 . . . .
C5 N1 C1 H1 -52.29 . . . .
C5 N1 C1 H11 170.31 . . . .
C9 N1 C1 C2 -157.62 . . . .
C9 N1 C1 H1 77.88 . . . .
C9 N1 C1 H11 -59.52 . . . .
C1 N1 C5 C6 -159.69 . . . .
C1 N1 C5 H3 78.59 . . . .
C1 N1 C5 H4 -39.21 . . . .
C9 N1 C5 C6 73.57 . . . .
C9 N1 C5 H3 -48.16 . . . .
C9 N1 C5 H4 -165.95 . . . .
C1 N1 C9 C10 144.25 . . . .
C1 N1 C9 H7 -94.03 . . . .
C1 N1 C9 H8 20.84 . . . .
C5 N1 C9 C10 -85.72 . . . .
C5 N1 C9 H7 35.99 . . . .
C5 N1 C9 H8 150.87 . . . .
C7 N2 C3 C4 87.04 . . . .
C7 N2 C3 H2 -150.89 . . . .
C7 N2 C3 H12 -34.66 . . . .
C10 N2 C3 C4 -141.33 . . . .
C10 N2 C3 H2 -19.26 . . . .
C10 N2 C3 H12 96.97 . . . .
C3 N2 C7 C8 -143.24 . . . .
C3 N2 C7 H5 91.27 . . . .
C3 N2 C7 H6 -23.17 . . . .
C10 N2 C7 C8 89.03 . . . .
C10 N2 C7 H5 -36.46 . . . .
C10 N2 C7 H6 -150.90 . . . .
C3 N2 C10 C9 161.51 . . . .
C3 N2 C10 H9 38.14 . . . .
C3 N2 C10 H10 -77.74 . . . .
C7 N2 C10 C9 -69.77 . . . .
C7 N2 C10 H9 166.85 . . . .
C7 N2 C10 H10 50.97 . . . .
N1 C1 C2 O1 16.34 . . . .
N1 C1 C2 O2 -162.13 . . . .
H1 C1 C2 O1 141.44 . . . .
H1 C1 C2 O2 -37.03 . . . .
H11 C1 C2 O1 -104.82 . . . .
H11 C1 C2 O2 76.71 . . . .
N2 C3 C4 O3 -2.89 . . . .
N2 C3 C4 O4 -156.29 . . . .
H2 C3 C4 O3 -126.37 . . . .
H2 C3 C4 O4 80.23 . . . .
H12 C3 C4 O3 118.80 . . . .
H12 C3 C4 O4 -34.60 . . . .
O3 C4 O4 H13 -119.97 . . . .
C3 C4 O4 H13 31.96 . . . .
N1 C5 C6 O5 40.65 . . . .
N1 C5 C6 O6 -140.91 . . . .
H3 C5 C6 O5 164.45 . . . .
H3 C5 C6 O6 -17.10 . . . .
H4 C5 C6 O5 -80.34 . . . .
H4 C5 C6 O6 98.10 . . . .
N2 C7 C8 O7 23.50 . . . .
N2 C7 C8 O8 -159.98 . . . .
H5 C7 C8 O7 148.98 . . . .
H5 C7 C8 O8 -34.49 . . . .
H6 C7 C8 O7 -96.92 . . . .
H6 C7 C8 O8 79.60 . . . .
N1 C9 C10 N2 -57.91 . . . .
N1 C9 C10 H9 64.37 . . . .
N1 C9 C10 H10 179.16 . . . .
H7 C9 C10 N2 179.82 . . . .
H7 C9 C10 H9 -57.90 . . . .
H7 C9 C10 H10 56.88 . . . .
H8 C9 C10 N2 63.62 . . . .
H8 C9 C10 H9 -174.10 . . . .
H8 C9 C10 H10 -59.32 . . . .
N5 C11 N4 C14 -0.21 . . . .
N5 C11 N4 H20 -156.13 . . . .
O11 C11 N4 C14 -179.20 . . . .
O11 C11 N4 H20 24.87 . . . .
N4 C11 N5 C12 -0.93 . . . .
O11 C11 N5 C12 178.04 . . . .
N5 C12 C13 C14 -0.97 . . . .
N5 C12 C13 H18 171.74 . . . .
N3 C12 C13 C14 179.70 . . . .
N3 C12 C13 H18 -7.58 . . . .
C13 C12 N5 C11 1.54 . . . .
N3 C12 N5 C11 -179.12 . . . .
C13 C12 N3 H19 -9.64 . . . .
C13 C12 N3 H21 -163.95 . . . .
N5 C12 N3 H19 171.01 . . . .
N5 C12 N3 H21 16.70 . . . .
C12 C13 C14 N4 -0.18 . . . .
C12 C13 C14 H22 -179.07 . . . .
H18 C13 C14 N4 -173.23 . . . .
H18 C13 C14 H22 7.87 . . . .
C13 C14 N4 C11 0.76 . . . .
C13 C14 N4 H20 156.38 . . . .
H22 C14 N4 C11 179.65 . . . .
H22 C14 N4 H20 -24.72 . . . .
loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
4.010000 912.000000 4.001559 0.000000 984.213745
4.036000 998.000000 4.027566 0.009941 975.219604
4.062000 936.000000 4.053572 0.010207 966.578125
4.088000 992.000000 4.079579 0.010483 958.271851
4.114000 945.000000 4.105587 0.010768 950.288330
4.140000 901.000000 4.131593 0.011387 942.615723
4.166000 928.000000 4.157599 0.011702 935.238770
4.192000 885.000000 4.183607 0.012028 928.146606
4.218000 917.000000 4.209614 0.012366 921.325684
4.244000 907.000000 4.235621 0.012717 914.765686
4.270000 892.000000 4.261628 0.013080 908.454712
4.296000 887.000000 4.287635 0.013457 902.382874
4.322000 891.000000 4.313643 0.013847 896.538025
4.348000 922.000000 4.339650 0.014253 890.911743
4.374001 910.000000 4.365658 0.014674 885.492737
4.400000 886.000000 4.391665 0.015110 880.272766
4.426000 902.000000 4.417672 0.015564 875.242004
4.452000 930.000000 4.443679 0.016035 870.392090
4.478000 887.000000 4.469687 0.016525 865.714722
4.504000 850.000000 4.495694 0.017034 861.201172
4.530000 880.000000 4.521701 0.017564 856.844116
4.556000 860.000000 4.547709 0.018114 852.635681
4.582000 868.000000 4.573717 0.018688 848.568787
4.608000 855.000000 4.599724 0.019284 844.636414
4.634000 859.000000 4.625732 0.019906 840.831604
4.660000 863.000000 4.651740 0.020553 837.148560
4.686000 813.000000 4.677747 0.021227 833.580322
4.712000 819.000000 4.703755 0.021931 830.121033
4.738000 849.000000 4.729763 0.022664 826.765198
4.764000 854.000000 4.755771 0.023429 823.507263
4.790000 854.000000 4.781778 0.024228 820.341614
4.816000 871.000000 4.807786 0.025062 817.263611
4.842000 848.000000 4.833794 0.025933 814.268372
4.868000 804.000000 4.859802 0.026843 811.350647
4.894001 830.000000 4.885810 0.027795 808.506409
4.920000 823.000000 4.911819 0.028791 805.731384
4.946000 812.000000 4.937827 0.029833 803.021057
4.972000 825.000000 4.963835 0.030924 800.371948
4.998000 800.000000 4.989843 0.032067 797.780090
5.024000 822.000000 5.015851 0.033264 795.242065
5.050000 790.000000 5.041860 0.034519 792.754333
5.076000 751.000000 5.067868 0.035836 790.313477
5.102000 776.000000 5.093875 0.037218 787.916626
5.128000 781.000000 5.119884 0.038670 785.560486
5.154000 768.000000 5.145893 0.040195 783.242371
5.180000 786.000000 5.171900 0.041797 780.959595
5.206000 786.000000 5.197909 0.043483 778.709534
5.232000 780.000000 5.223917 0.045257 776.489502
5.258000 735.000000 5.249926 0.047125 774.297791
5.284000 725.000000 5.275935 0.049094 772.131958
5.310000 775.000000 5.301944 0.051169 769.989258
5.336000 800.000000 5.327953 0.053358 767.868469
5.362000 788.000000 5.353961 0.055669 765.767517
5.388000 757.000000 5.379970 0.058110 763.684204
5.414001 767.000000 5.405979 0.060690 761.617371
5.440000 770.000000 5.431987 0.063419 759.565491
5.466000 759.000000 5.457996 0.066308 757.526672
5.492000 767.000000 5.484004 0.069368 755.499695
5.518000 760.000000 5.510014 0.072611 753.482910
5.544000 756.000000 5.536023 0.076052 751.475647
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