#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211429.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_7211429
loop_
_publ_author_name
'Bhattacharya, Sagarika'
'Jana, Arpita'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Crystal structures of discrete, one-dimensional and cocrystalline
 copper(ii)--uranyl(vi) systems: the influence of the reactant ratio in
 the competition between hydrogen bonds and coordinate bonds
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10374
_journal_paper_doi               10.1039/c3ce41625a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C40 H48 Cu2 N6 O18 U'
_chemical_formula_weight         1265.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.762(3)
_cell_angle_beta                 77.544(3)
_cell_angle_gamma                85.953(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5341(7)
_cell_length_b                   9.9276(7)
_cell_length_c                   11.9991(9)
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.31
_cell_measurement_theta_min      2.19
_cell_volume                     1106.20(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9724
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    4.687
_exptl_absorpt_correction_T_max  0.4253
_exptl_absorpt_correction_T_min  0.3754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.257
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                3935
_reflns_number_total             3972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41625a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1260(4) -0.1544(4) 0.0648(3) 0.0294(7) Uani 1 1 d .
C2 C 0.0699(4) -0.2613(4) 0.1396(3) 0.0341(8) Uani 1 1 d .
C3 C -0.0235(5) -0.3471(4) 0.1101(4) 0.0444(9) Uani 1 1 d .
H3 H -0.0588 -0.4159 0.1599 0.053 Uiso 1 1 calc R
C4 C -0.0655(5) -0.3309(5) 0.0057(5) 0.0492(11) Uani 1 1 d .
H4 H -0.1330 -0.3854 -0.0119 0.059 Uiso 1 1 calc R
C5 C -0.0070(5) -0.2346(5) -0.0707(4) 0.0460(10) Uani 1 1 d .
H5 H -0.0321 -0.2265 -0.1413 0.055 Uiso 1 1 calc R
C6 C 0.0907(4) -0.1482(4) -0.0428(3) 0.0347(8) Uani 1 1 d .
C7 C 0.1570(4) -0.0587(4) -0.1305(3) 0.0385(9) Uani 1 1 d .
H7 H 0.1289 -0.0607 -0.2000 0.046 Uiso 1 1 calc R
C8 C 0.3106(5) 0.1074(5) -0.2204(3) 0.0495(11) Uani 1 1 d .
H8A H 0.2453 0.1857 -0.2252 0.059 Uiso 1 1 calc R
H8B H 0.3239 0.0565 -0.2905 0.059 Uiso 1 1 calc R
C9 C 0.4518(5) 0.1510(6) -0.2051(4) 0.0508(11) Uani 1 1 d .
H9A H 0.5266 0.0799 -0.2297 0.061 Uiso 1 1 calc R
H9B H 0.4768 0.2309 -0.2511 0.061 Uiso 1 1 calc R
C10 C 0.5175(4) 0.2661(4) -0.0536(4) 0.0402(9) Uani 1 1 d .
H10 H 0.5737 0.3149 -0.1114 0.048 Uiso 1 1 calc R
C11 C 0.4503(4) 0.2225(4) 0.1560(3) 0.0315(7) Uani 1 1 d .
C12 C 0.5260(4) 0.2951(4) 0.0611(3) 0.0349(8) Uani 1 1 d .
C13 C 0.6179(5) 0.3933(5) 0.0760(4) 0.0466(10) Uani 1 1 d .
H13 H 0.6650 0.4409 0.0130 0.056 Uiso 1 1 calc R
C14 C 0.6400(5) 0.4208(5) 0.1827(4) 0.0521(11) Uani 1 1 d .
H14 H 0.7015 0.4863 0.1920 0.063 Uiso 1 1 calc R
C15 C 0.5683(5) 0.3485(5) 0.2768(4) 0.0483(10) Uani 1 1 d .
H15 H 0.5837 0.3656 0.3490 0.058 Uiso 1 1 calc R
C16 C 0.4767(4) 0.2538(4) 0.2648(3) 0.0352(8) Uani 1 1 d .
C17 C 0.0899(6) -0.3859(5) 0.3095(4) 0.0525(12) Uani 1 1 d .
H17A H -0.0094 -0.4063 0.3150 0.063 Uiso 1 1 calc R
H17B H 0.1015 -0.3663 0.3857 0.063 Uiso 1 1 calc R
C18 C 0.1853(7) -0.5064(6) 0.2659(5) 0.0664(14) Uani 1 1 d .
H18A H 0.1690 -0.5307 0.1929 0.100 Uiso 1 1 calc R
H18B H 0.1646 -0.5802 0.3185 0.100 Uiso 1 1 calc R
H18C H 0.2840 -0.4862 0.2579 0.100 Uiso 1 1 calc R
C19 C 0.4232(5) 0.1984(5) 0.4646(4) 0.0478(10) Uani 1 1 d .
H19A H 0.5251 0.2047 0.4611 0.057 Uiso 1 1 calc R
H19B H 0.3925 0.1208 0.5117 0.057 Uiso 1 1 calc R
C20 C 0.3417(7) 0.3237(6) 0.5190(5) 0.0626(14) Uani 1 1 d .
H20A H 0.3656 0.3998 0.4696 0.094 Uiso 1 1 calc R
H20B H 0.3674 0.3383 0.5907 0.094 Uiso 1 1 calc R
H20C H 0.2402 0.3131 0.5316 0.094 Uiso 1 1 calc R
Cu1 Cu 0.31129(5) 0.06621(4) 0.01613(3) 0.02909(12) Uani 1 1 d .
N1 N 0.2502(4) 0.0227(4) -0.1221(3) 0.0376(7) Uani 1 1 d .
N2 N 0.4411(4) 0.1808(4) -0.0836(3) 0.0367(7) Uani 1 1 d .
N3 N 0.8823(5) 0.2579(4) 0.4187(3) 0.0479(9) Uani 1 1 d .
O2 O 0.2072(3) -0.0726(3) 0.1027(2) 0.0323(5) Uani 1 1 d .
O3 O 0.3605(3) 0.1310(3) 0.1511(2) 0.0354(6) Uani 1 1 d .
O1 O 0.1186(4) -0.2686(3) 0.2390(2) 0.0431(7) Uani 1 1 d .
O4 O 0.4016(3) 0.1783(3) 0.3523(2) 0.0446(7) Uani 1 1 d .
O5 O 0.8103(4) 0.1915(4) 0.5013(3) 0.0545(8) Uani 1 1 d .
O6 O 0.8401(5) 0.3693(4) 0.3920(4) 0.0764(12) Uani 1 1 d .
O7 O 0.9992(4) 0.2007(4) 0.3705(3) 0.0606(9) Uani 1 1 d .
O9 O 0.8117(3) 0.0086(4) 0.6703(3) 0.0436(7) Uani 1 1 d .
O8 O 1.1006(3) 0.0931(3) 0.5739(3) 0.0439(7) Uani 1 1 d .
U1 U 1.0000 0.0000 0.5000 0.02824(9) Uani 1 2 d S
H9C H 0.763(7) -0.060(6) 0.706(5) 0.053(15) Uiso 1 1 d .
H9D H 0.797(10) 0.030(10) 0.726(8) 0.10(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O2 C1 C6 126.1(4) . .
O2 C1 C2 117.1(3) . .
C6 C1 C2 116.8(3) . .
O1 C2 C3 125.0(4) . .
O1 C2 C1 113.8(3) . .
C3 C2 C1 121.2(4) . .
C2 C3 C4 120.2(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.9(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.4(4) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 121.1(4) . .
C1 C6 C7 121.8(4) . .
C5 C6 C7 117.1(4) . .
N1 C7 C6 125.9(4) . .
N1 C7 H7 117.0 . .
C6 C7 H7 117.0 . .
N1 C8 C9 108.4(3) . .
N1 C8 H8A 110.0 . .
C9 C8 H8A 110.0 . .
N1 C8 H8B 110.0 . .
C9 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
N2 C9 C8 109.0(4) . .
N2 C9 H9A 109.9 . .
C8 C9 H9A 109.9 . .
N2 C9 H9B 109.9 . .
C8 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
N2 C10 C12 126.3(4) . .
N2 C10 H10 116.9 . .
C12 C10 H10 116.9 . .
O3 C11 C12 125.4(4) . .
O3 C11 C16 118.2(3) . .
C12 C11 C16 116.3(4) . .
C13 C12 C11 120.8(4) . .
C13 C12 C10 117.3(4) . .
C11 C12 C10 121.8(4) . .
C14 C13 C12 121.0(4) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 118.9(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C15 C14 121.2(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 O4 125.2(4) . .
C15 C16 C11 121.7(4) . .
O4 C16 C11 113.1(3) . .
O1 C17 C18 113.2(4) . .
O1 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
O1 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O4 C19 C20 112.4(4) . .
O4 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
O4 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O2 Cu1 O3 90.54(11) . .
O2 Cu1 N2 169.74(14) . .
O3 Cu1 N2 93.06(13) . .
O2 Cu1 N1 93.09(13) . .
O3 Cu1 N1 172.91(14) . .
N2 Cu1 N1 84.40(15) . .
C7 N1 C8 119.9(4) . .
C7 N1 Cu1 126.4(3) . .
C8 N1 Cu1 113.3(3) . .
C10 N2 C9 121.1(4) . .
C10 N2 Cu1 126.7(3) . .
C9 N2 Cu1 112.0(3) . .
O6 N3 O7 123.2(5) . .
O6 N3 O5 121.9(5) . .
O7 N3 O5 114.9(4) . .
C1 O2 Cu1 125.8(2) . .
C11 O3 Cu1 126.6(2) . .
C2 O1 C17 117.8(3) . .
C16 O4 C19 117.9(3) . .
N3 O5 U1 96.3(3) . .
N3 O7 U1 98.5(3) . .
U1 O9 H9C 128(4) . .
U1 O9 H9D 142(8) . .
H9C O9 H9D 79(8) . .
O8 U1 O8 180.0 . 2_756
O8 U1 O9 87.56(13) . .
O8 U1 O9 92.44(13) 2_756 .
O8 U1 O9 92.44(13) . 2_756
O8 U1 O9 87.56(13) 2_756 2_756
O9 U1 O9 180.0 . 2_756
O8 U1 O7 86.41(15) . .
O8 U1 O7 93.59(15) 2_756 .
O9 U1 O7 115.13(12) . .
O9 U1 O7 64.87(12) 2_756 .
O8 U1 O7 93.59(15) . 2_756
O8 U1 O7 86.41(15) 2_756 2_756
O9 U1 O7 64.87(12) . 2_756
O9 U1 O7 115.13(12) 2_756 2_756
O7 U1 O7 179.999(1) . 2_756
O8 U1 O5 86.67(14) . 2_756
O8 U1 O5 93.33(14) 2_756 2_756
O9 U1 O5 113.92(12) . 2_756
O9 U1 O5 66.08(12) 2_756 2_756
O7 U1 O5 130.02(12) . 2_756
O7 U1 O5 49.98(12) 2_756 2_756
O8 U1 O5 93.33(14) . .
O8 U1 O5 86.67(14) 2_756 .
O9 U1 O5 66.08(12) . .
O9 U1 O5 113.92(12) 2_756 .
O7 U1 O5 49.98(12) . .
O7 U1 O5 130.02(12) 2_756 .
O5 U1 O5 179.999(1) 2_756 .
O8 U1 N3 91.54(13) . 2_756
O8 U1 N3 88.47(13) 2_756 2_756
O9 U1 N3 89.23(12) . 2_756
O9 U1 N3 90.77(12) 2_756 2_756
O7 U1 N3 155.40(12) . 2_756
O7 U1 N3 24.60(12) 2_756 2_756
O5 U1 N3 25.44(12) 2_756 2_756
O5 U1 N3 154.56(12) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.312(5) .
C1 C6 1.402(5) .
C1 C2 1.431(6) .
C2 O1 1.370(5) .
C2 C3 1.378(6) .
C3 C4 1.397(7) .
C3 H3 0.9300 .
C4 C5 1.372(8) .
C4 H4 0.9300 .
C5 C6 1.406(6) .
C5 H5 0.9300 .
C6 C7 1.431(6) .
C7 N1 1.264(6) .
C7 H7 0.9300 .
C8 N1 1.470(5) .
C8 C9 1.492(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.474(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.261(6) .
C10 C12 1.432(6) .
C10 H10 0.9300 .
C11 O3 1.303(5) .
C11 C12 1.421(5) .
C11 C16 1.426(5) .
C12 C13 1.395(7) .
C13 C14 1.377(7) .
C13 H13 0.9300 .
C14 C15 1.400(7) .
C14 H14 0.9300 .
C15 C16 1.358(6) .
C15 H15 0.9300 .
C16 O4 1.376(5) .
C17 O1 1.431(5) .
C17 C18 1.483(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 O4 1.426(5) .
C19 C20 1.503(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
Cu1 O2 1.910(3) .
Cu1 O3 1.916(3) .
Cu1 N2 1.939(3) .
Cu1 N1 1.940(3) .
N3 O6 1.211(6) .
N3 O7 1.243(6) .
N3 O5 1.277(6) .
O5 U1 2.527(3) .
O7 U1 2.501(3) .
O9 U1 2.410(3) .
O9 H9C 0.90(7) .
O9 H9D 0.69(9) .
O8 U1 1.757(3) .
U1 O8 1.757(3) 2_756
U1 O9 2.411(3) 2_756
U1 O7 2.501(3) 2_756
U1 O5 2.527(3) 2_756
U1 N3 2.954(4) 2_756
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354107
