#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:25:18 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716273.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_7716273
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         'C16 H28 Bi N5 O13'
_chemical_formula_sum            'C16 H28 Bi N5 O13'
_chemical_formula_weight         707.399
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                90.000
_cell_angle_beta                 101.902(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   21.386(5)
_cell_length_b                   8.852(2)
_cell_length_c                   13.186(3)
_cell_measurement_temperature    293
_cell_volume                     2442.6(10)
_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    14.865
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_pd_meas_2theta_range_max        65.963
_pd_meas_2theta_range_min        4.005
_pd_proc_ls_prof_R_factor        0.08033
_pd_proc_ls_prof_wR_expected     0.02691
_pd_proc_ls_prof_wR_factor       0.10252
_pd_proc_number_of_points        2384
_refine_ls_goodness_of_fit_all   3.80977
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     32
_refine_ls_number_reflns         512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.80977
_refine_ls_R_I_factor            0.11649
_reflns_d_resolution_high        12.903
_reflns_d_resolution_low         1.416
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_total             512
_cod_data_source_file            d4dt00778f2.cif
_cod_data_source_block           'global_CCDC1'
_cod_depositor_comments
'Adding full bibliography for 7716272--7716273.cif.'
_cod_original_cell_volume        2442.57(100)
_cod_database_code               7716273
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -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 0.0322 0.1365 0.6394 0.0380 1.0000 Uiso
O O2 -0.0348 0.2551 0.7254 0.0380 1.0000 Uiso
O O3 0.0637 -0.4914 0.6359 0.0380 1.0000 Uiso
O O4 0.1367 -0.6760 0.6913 0.0380 1.0000 Uiso
O O5 0.1789 -0.1567 0.6963 0.0380 1.0000 Uiso
O O6 0.2607 -0.0367 0.8020 0.0380 1.0000 Uiso
O O7 -0.0373 -0.2002 0.7767 0.0380 1.0000 Uiso
O O8 -0.0885 -0.3587 0.8668 0.0380 1.0000 Uiso
N N1 0.0950 -0.0188 0.8268 0.0380 1.0000 Uiso
N N2 0.0824 -0.3684 0.8447 0.0380 1.0000 Uiso
C C1 0.0414 0.0871 0.8238 0.0380 1.0000 Uiso
C C2 0.0115 0.1618 0.7237 0.0380 1.0000 Uiso
C C3 0.1190 -0.4988 0.8190 0.0380 1.0000 Uiso
C C4 0.1058 -0.5560 0.7069 0.0380 1.0000 Uiso
C C5 0.1545 0.0506 0.8064 0.0380 1.0000 Uiso
C C6 0.2005 -0.0554 0.7659 0.0380 1.0000 Uiso
C C7 0.0214 -0.4147 0.8717 0.0380 1.0000 Uiso
C C8 -0.0373 -0.3155 0.8368 0.0380 1.0000 Uiso
C C9 0.1025 -0.1081 0.9245 0.0380 1.0000 Uiso
C C10 0.1243 -0.2697 0.9192 0.0380 1.0000 Uiso
H H4 0.1133 -0.5929 0.8686 0.0456 1.0000 Uiso
H H5 0.1694 -0.4732 0.8384 0.0456 1.0000 Uiso
H H6 0.1812 0.1022 0.8760 0.0456 1.0000 Uiso
H H7 0.1415 0.1383 0.7490 0.0456 1.0000 Uiso
H H10 0.1365 -0.0515 0.9840 0.0456 1.0000 Uiso
H H11 0.0570 -0.1044 0.9486 0.0456 1.0000 Uiso
H H12 0.1712 -0.2722 0.8999 0.0456 1.0000 Uiso
H H13 0.1296 -0.3142 0.9970 0.0456 1.0000 Uiso
Bi Bi 0.0420 -0.1998 0.6660 0.0127 1.0000 Uiso
H H3 -0.0004 0.0702 0.8584 0.0456 1.0000 Uiso
H H2 0.0673 0.1817 0.8651 0.0456 1.0000 Uiso
H H8 0.0067 -0.4629 0.7944 0.0456 1.0000 Uiso
H H1 -0.0529 0.2312 0.6516 0.0456 1.0000 Uiso
H H9 0.0190 -0.5063 0.9261 0.0456 1.0000 Uiso
C C11 -0.1705 0.1950 0.5931 0.0380 1.0000 Uiso
C C12 -0.1765 0.3619 0.6162 0.0380 1.0000 Uiso
C C13 -0.1842 0.4556 0.5145 0.0380 1.0000 Uiso
C C14 -0.1422 0.5888 0.5265 0.0380 1.0000 Uiso
N N4 -0.0544 0.7364 0.5401 0.0380 1.0000 Uiso
N N5 -0.1587 0.7370 0.5455 0.0380 1.0000 Uiso
H H14 -0.1337 0.3988 0.6683 0.0456 1.0000 Uiso
H H15 -0.2755 0.3563 0.6274 0.0456 1.0000 Uiso
H H16 -0.2235 0.3140 0.7374 0.0456 1.0000 Uiso
H H17 -0.2317 0.4967 0.6980 0.0456 1.0000 Uiso
H H18 -0.2335 0.4855 0.4851 0.0456 1.0000 Uiso
H H19 -0.1693 0.3852 0.4565 0.0456 1.0000 Uiso
H H20 -0.1008 0.9417 0.5745 0.0456 1.0000 Uiso
H H21 -0.1940 0.7625 0.5864 0.0456 1.0000 Uiso
N N3 -0.2308 0.3856 0.6722 0.0380 1.0000 Uiso
C C15 -0.0770 0.5903 0.5242 0.0380 1.0000 Uiso
C C16 -0.1040 0.8229 0.5556 0.0380 1.0000 Uiso
O O9 -0.2136 0.1049 0.6129 0.0380 1.0000 Uiso
O O10 -0.1237 0.1575 0.5508 0.0380 1.0000 Uiso
H H22 -0.0468 0.4956 0.5133 0.0456 1.0000 Uiso
O O11 0.2432 -0.1112 0.9965 0.0380 1.0000 Uiso
H H24 0.2574 -0.0865 1.0713 0.0456 1.0000 Uiso
H H23 0.2619 -0.0376 0.9538 0.0456 1.0000 Uiso
H H25 0.4054 -0.2367 0.8501 0.0547 1.0000 Uiso
O O12 0.3661 -0.2156 0.8775 0.0456 1.0000 Uiso
H H26 0.3454 -0.1153 0.8769 0.0547 1.0000 Uiso
O O13 0.1958 -0.1561 1.1597 0.0380 1.0000 Uiso
H H27 0.2166 -0.2525 1.1669 0.0456 1.0000 Uiso
H H28 0.1500 -0.1691 1.1628 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 121.51 . .
O1 C2 C1 121.33 . .
C2 O2 H1 89.54 . .
O2 C2 C1 117.15 . .
O3 C4 O4 123.56 . .
O3 C4 C3 121.02 . .
O4 C4 C3 115.30 . .
O5 C6 O6 122.21 . .
O5 C6 C5 120.58 . .
O6 C6 C5 117.19 . .
C8 O7 Bi 116.95 . .
O7 C8 O8 121.80 . .
O7 C8 C7 122.43 . .
O8 C8 C7 115.67 . .
C1 N1 C5 114.96 . .
C1 N1 C9 107.73 . .
N1 C1 C2 119.52 . .
N1 C1 H3 126.80 . .
N1 C1 H2 99.40 . .
C5 N1 C9 115.57 . .
N1 C5 C6 116.41 . .
N1 C5 H6 110.13 . .
N1 C5 H7 108.52 . .
N1 C9 C10 116.17 . .
N1 C9 H10 108.59 . .
N1 C9 H11 107.09 . .
C3 N2 C7 112.03 . .
C3 N2 C10 109.84 . .
N2 C3 C4 118.68 . .
N2 C3 H4 109.45 . .
N2 C3 H5 109.46 . .
C7 N2 C10 116.70 . .
N2 C7 C8 118.71 . .
N2 C7 H8 88.97 . .
N2 C7 H9 121.85 . .
N2 C10 C9 116.20 . .
N2 C10 H12 107.23 . .
N2 C10 H13 110.28 . .
C2 C1 H3 101.01 . .
C2 C1 H2 100.51 . .
H3 C1 H2 105.80 . .
C4 C3 H4 107.91 . .
C4 C3 H5 105.92 . .
H4 C3 H5 104.48 . .
C6 C5 H6 106.91 . .
C6 C5 H7 106.67 . .
H6 C5 H7 107.87 . .
C8 C7 H8 83.24 . .
C8 C7 H9 118.66 . .
H8 C7 H9 106.29 . .
C10 C9 H10 107.80 . .
C10 C9 H11 110.26 . .
C9 C10 H12 109.84 . .
C9 C10 H13 105.88 . .
H10 C9 H11 106.51 . .
H12 C10 H13 107.08 . .
C12 C11 O9 117.95 . .
C12 C11 O10 116.33 . .
C11 C12 C13 110.11 . .
C11 C12 H14 109.11 . .
C11 C12 N3 109.73 . .
O9 C11 O10 125.64 . .
C13 C12 H14 108.26 . .
C13 C12 N3 113.02 . .
C12 C13 C14 112.38 . .
C12 C13 H18 111.24 . .
C12 C13 H19 107.90 . .
H14 C12 N3 106.48 . .
C12 N3 H15 113.16 . .
C12 N3 H16 108.38 . .
C12 N3 H17 110.96 . .
C14 C13 H18 111.84 . .
C14 C13 H19 105.95 . .
C13 C14 N5 127.00 . .
C13 C14 C15 126.42 . .
H18 C13 H19 107.17 . .
N5 C14 C15 106.55 . .
C14 N5 H21 122.37 . .
C14 N5 C16 107.16 . .
C14 C15 N4 108.92 . .
C14 C15 H22 128.13 . .
C15 N4 C16 106.92 . .
N4 C15 H22 122.95 . .
N4 C16 N5 110.38 . .
N4 C16 H20 124.74 . .
H21 N5 C16 121.53 . .
N5 C16 H20 124.87 . .
H15 N3 H16 106.00 . .
H15 N3 H17 109.98 . .
H16 N3 H17 108.11 . .
H24 O11 H23 109.90 . .
H25 O12 H26 124.92 . .
H27 O13 H28 109.49 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.297999 .
O2 C2 1.293120 .
O2 H1 0.993098 .
O3 C4 1.290909 .
O4 C4 1.289720 .
O5 C6 1.298022 .
O6 C6 1.287904 .
O7 C8 1.292171 .
O7 Bi 2.455220 .
O8 C8 1.296278 .
N1 C1 1.474979 .
N1 C5 1.486643 .
N1 C9 1.491668 .
N2 C3 1.472844 .
N2 C7 1.479240 .
N2 C10 1.472488 .
C1 C2 1.496745 .
C1 H3 1.094485 .
C1 H2 1.086353 .
C3 C4 1.532642 .
C3 H4 1.081357 .
C3 H5 1.079270 .
C5 C6 1.532997 .
C5 H6 1.077410 .
C5 H7 1.079830 .
C7 C8 1.523306 .
C7 H8 1.089807 .
C7 H9 1.090795 .
C9 C10 1.510582 .
C9 H10 1.077024 .
C9 H11 1.084652 .
C10 H12 1.084697 .
C10 H13 1.082830 .
C11 C12 1.519200 .
C11 O9 1.285734 .
C11 O10 1.285814 .
C12 C13 1.556401 .
C12 H14 1.075683 .
C12 N3 1.513786 .
C13 C14 1.470840 .
C13 H18 1.078588 .
C13 H19 1.084130 .
C14 N5 1.394511 .
C14 C15 1.400998 .
N4 C15 1.381391 .
N4 C16 1.357442 .
N5 H21 1.039076 .
N5 C16 1.378439 .
H15 N3 1.047451 .
H16 N3 1.053504 .
H17 N3 1.042091 .
H20 C16 1.079631 .
C15 H22 1.085711 .
O11 H24 0.994658 .
O11 H23 0.997143 .
H25 O12 0.998537 .
O12 H26 0.991383 .
O13 H27 0.957917 .
O13 H28 0.995392 .
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
H1 O2 C2 O1 29.91 . . . .
H1 O2 C2 C1 -151.63 . . . .
Bi O7 C8 O8 -152.76 . . . .
Bi O7 C8 C7 23.52 . . . .
C5 N1 C1 C2 65.74 . . . .
C5 N1 C1 H3 -160.03 . . . .
C5 N1 C1 H2 -42.10 . . . .
C9 N1 C1 C2 -163.82 . . . .
C9 N1 C1 H3 -29.59 . . . .
C9 N1 C1 H2 88.35 . . . .
C1 N1 C5 C6 -156.20 . . . .
C1 N1 C5 H6 81.94 . . . .
C1 N1 C5 H7 -35.93 . . . .
C9 N1 C5 C6 77.28 . . . .
C9 N1 C5 H6 -44.58 . . . .
C9 N1 C5 H7 -162.45 . . . .
C1 N1 C9 C10 146.38 . . . .
C1 N1 C9 H10 -91.97 . . . .
C1 N1 C9 H11 22.69 . . . .
C5 N1 C9 C10 -83.52 . . . .
C5 N1 C9 H10 38.13 . . . .
C5 N1 C9 H11 152.79 . . . .
C7 N2 C3 C4 87.49 . . . .
C7 N2 C3 H4 -36.91 . . . .
C7 N2 C3 H5 -150.86 . . . .
C10 N2 C3 C4 -141.11 . . . .
C10 N2 C3 H4 94.50 . . . .
C10 N2 C3 H5 -19.45 . . . .
C3 N2 C7 C8 -142.61 . . . .
C3 N2 C7 H8 -60.90 . . . .
C3 N2 C7 H9 47.71 . . . .
C10 N2 C7 C8 89.55 . . . .
C10 N2 C7 H8 171.27 . . . .
C10 N2 C7 H9 -80.13 . . . .
C3 N2 C10 C9 158.76 . . . .
C3 N2 C10 H12 35.49 . . . .
C3 N2 C10 H13 -80.77 . . . .
C7 N2 C10 C9 -72.34 . . . .
C7 N2 C10 H12 164.38 . . . .
C7 N2 C10 H13 48.12 . . . .
N1 C1 C2 O1 -0.70 . . . .
N1 C1 C2 O2 -179.16 . . . .
H3 C1 C2 O1 -144.93 . . . .
H3 C1 C2 O2 36.61 . . . .
H2 C1 C2 O1 106.52 . . . .
H2 C1 C2 O2 -71.94 . . . .
N2 C3 C4 O3 0.27 . . . .
N2 C3 C4 O4 -175.92 . . . .
H4 C3 C4 O3 125.42 . . . .
H4 C3 C4 O4 -50.77 . . . .
H5 C3 C4 O3 -123.15 . . . .
H5 C3 C4 O4 60.66 . . . .
N1 C5 C6 O5 41.56 . . . .
N1 C5 C6 O6 -140.04 . . . .
H6 C5 C6 O5 165.10 . . . .
H6 C5 C6 O6 -16.50 . . . .
H7 C5 C6 O5 -79.70 . . . .
H7 C5 C6 O6 98.70 . . . .
N2 C7 C8 O7 6.43 . . . .
N2 C7 C8 O8 -177.08 . . . .
H8 C7 C8 O7 -78.66 . . . .
H8 C7 C8 O8 97.84 . . . .
H9 C7 C8 O7 176.44 . . . .
H9 C7 C8 O8 -7.06 . . . .
N1 C9 C10 N2 -60.31 . . . .
N1 C9 C10 H12 61.60 . . . .
N1 C9 C10 H13 176.89 . . . .
H10 C9 C10 N2 177.62 . . . .
H10 C9 C10 H12 -60.48 . . . .
H10 C9 C10 H13 54.82 . . . .
H11 C9 C10 N2 61.72 . . . .
H11 C9 C10 H12 -176.37 . . . .
H11 C9 C10 H13 -61.08 . . . .
O9 C11 C12 C13 -118.16 . . . .
O9 C11 C12 H14 123.15 . . . .
O9 C11 C12 N3 6.84 . . . .
O10 C11 C12 C13 58.86 . . . .
O10 C11 C12 H14 -59.82 . . . .
O10 C11 C12 N3 -176.13 . . . .
C11 C12 C13 C14 -133.28 . . . .
C11 C12 C13 H18 100.45 . . . .
C11 C12 C13 H19 -16.83 . . . .
H14 C12 C13 C14 -14.07 . . . .
H14 C12 C13 H18 -140.35 . . . .
H14 C12 C13 H19 102.37 . . . .
N3 C12 C13 C14 103.62 . . . .
N3 C12 C13 H18 -22.65 . . . .
N3 C12 C13 H19 -139.93 . . . .
C11 C12 N3 H15 -63.83 . . . .
C11 C12 N3 H16 53.43 . . . .
C11 C12 N3 H17 171.99 . . . .
C13 C12 N3 H15 59.47 . . . .
C13 C12 N3 H16 176.74 . . . .
C13 C12 N3 H17 -64.70 . . . .
H14 C12 N3 H15 178.21 . . . .
H14 C12 N3 H16 -64.53 . . . .
H14 C12 N3 H17 54.03 . . . .
C12 C13 C14 N5 -98.02 . . . .
C12 C13 C14 C15 79.84 . . . .
H18 C13 C14 N5 27.93 . . . .
H18 C13 C14 C15 -154.21 . . . .
H19 C13 C14 N5 144.38 . . . .
H19 C13 C14 C15 -37.76 . . . .
C13 C14 N5 H21 29.81 . . . .
C13 C14 N5 C16 177.36 . . . .
C15 C14 N5 H21 -148.40 . . . .
C15 C14 N5 C16 -0.85 . . . .
C13 C14 C15 N4 -178.97 . . . .
C13 C14 C15 H22 0.09 . . . .
N5 C14 C15 N4 -0.75 . . . .
N5 C14 C15 H22 178.31 . . . .
C16 N4 C15 C14 2.07 . . . .
C16 N4 C15 H22 -177.05 . . . .
C15 N4 C16 N5 -2.64 . . . .
C15 N4 C16 H20 176.35 . . . .
C14 N5 C16 N4 2.19 . . . .
C14 N5 C16 H20 -176.80 . . . .
H21 N5 C16 N4 150.08 . . . .
H21 N5 C16 H20 -28.91 . . . .
loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
4.005000 1624.000000 3.979364 1.048926 1856.698486
4.031000 1688.000000 4.005368 1.072669 1827.536133
4.057000 1661.000000 4.031371 1.097174 1799.474609
4.083000 1636.000000 4.057374 1.122476 1772.479980
4.109000 1562.000000 4.083377 1.148605 1746.524414
4.135000 1653.000000 4.109381 1.175600 1721.578613
4.161000 1634.000000 4.135384 1.203494 1697.615967
4.187000 1596.000000 4.161388 1.232329 1674.607178
4.213000 1611.000000 4.187391 1.262146 1652.527100
4.239000 1591.000000 4.213395 1.292987 1631.349854
4.265000 1552.000000 4.239398 1.324900 1611.046143
4.291000 1549.000000 4.265402 1.357932 1591.592773
4.317000 1590.000000 4.291406 1.392135 1572.964600
4.343000 1613.000000 4.317409 1.427561 1555.138428
4.369000 1501.000000 4.343412 1.464268 1538.088379
4.395000 1569.000000 4.369416 1.502320 1521.793457
4.421000 1545.000000 4.395419 1.541775 1506.229004
4.447000 1489.000000 4.421423 1.582705 1491.374268
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