#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060301.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_7060301
loop_
_publ_author_name
'Nandi, Nishithendu Bikash'
'Purkayastha, Atanu'
'Roy, Shaktibrata'
'Kłak, Julia'
'Ganguly, Rakesh'
'Alkorta, Ibon'
'Misra, Tarun Kumar'
_publ_section_title
;
 Tetranuclear copper(ii) cubane complexes derived from self-assembled
 1,3-dimethyl-5-(o-phenolate-azo)-6-aminouracil: structures, non-covalent
 interactions and magnetic property
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2742
_journal_page_last               2753
_journal_paper_doi               10.1039/D0NJ05232A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C12 H13 N5 O3'
_chemical_formula_weight         275.27
_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   mixed
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1504(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.8247(2)
_cell_length_b                   27.5057(8)
_cell_length_c                   14.9858(5)
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.8700
_cell_measurement_theta_min      2.6043
_cell_volume                     2400.90(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27162
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.60
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0477
_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)+(0.0432P)²+1.8428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4571
_reflns_number_total             5730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05232a2.cif
_cod_data_source_block           rg26m
_cod_depositor_comments
;
Adding full bibliography for 7060301--7060302.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C24 H26 N10 O6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     550.55
_cod_database_code               7060301
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_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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.3429(3) 0.40604(6) 0.86265(11) 0.0176(3) Uani d . . . 1 . .
C C2 1.4221(3) 0.35995(6) 0.89108(12) 0.0183(3) Uani d . . . 1 . .
C C3 1.6187(3) 0.35690(7) 0.94379(12) 0.0231(4) Uani d . . . 1 . .
H H3 1.673497 0.326001 0.962512 0.028 Uiso calc U . R 1 . .
C C4 1.7347(3) 0.39857(7) 0.96908(12) 0.0243(4) Uani d . . . 1 . .
H H4A 1.869806 0.39608 1.00445 0.029 Uiso calc U . R 1 . .
C C5 1.6553(3) 0.44389(7) 0.94321(12) 0.0249(4) Uani d . . . 1 . .
H H5 1.733808 0.4724 0.962006 0.03 Uiso calc U . R 1 . .
C C6 1.4611(3) 0.44765(6) 0.88982(12) 0.0216(4) Uani d . . . 1 . .
H H6 1.408247 0.478786 0.871622 0.026 Uiso calc U . R 1 . .
C C7 0.8541(3) 0.37435(6) 0.73329(11) 0.0169(3) Uani d . . . 1 . .
C C8 0.7612(3) 0.32641(6) 0.71683(12) 0.0185(3) Uani d . . . 1 . .
C C9 0.4599(3) 0.27844(6) 0.64063(13) 0.0262(4) Uani d . . . 1 . .
H H9A 0.302206 0.276342 0.662974 0.039 Uiso calc U . R 1 . .
H H9B 0.551727 0.252047 0.666332 0.039 Uiso calc U . R 1 . .
H H9C 0.458992 0.275561 0.57545 0.039 Uiso calc U . R 1 . .
C C10 0.4509(3) 0.36562(6) 0.63158(11) 0.0177(3) Uani d . . . 1 . .
C C11 0.4239(3) 0.45394(6) 0.61963(13) 0.0215(4) Uani d . . . 1 . .
H H11A 0.390977 0.475233 0.670444 0.032 Uiso calc U . R 1 . .
H H11B 0.279393 0.443984 0.591378 0.032 Uiso calc U . R 1 . .
H H11C 0.518309 0.471458 0.576198 0.032 Uiso calc U . R 1 . .
C C12 0.7480(3) 0.41587(6) 0.69809(11) 0.0159(3) Uani d . . . 1 . .
C C13 0.8556(3) 0.36660(6) 0.21721(11) 0.0155(3) Uani d . . . 1 . .
C C14 0.9047(3) 0.41652(6) 0.20556(11) 0.0164(3) Uani d . . . 1 . .
C C15 1.0982(3) 0.43007(6) 0.15688(12) 0.0193(3) Uani d . . . 1 . .
H H15 1.134304 0.463543 0.150075 0.023 Uiso calc U . R 1 . .
C C16 1.2379(3) 0.39538(7) 0.11849(12) 0.0210(4) Uani d . . . 1 . .
H H16 1.369055 0.405174 0.085509 0.025 Uiso calc U . R 1 . .
C C17 1.1879(3) 0.34616(6) 0.12778(12) 0.0200(4) Uani d . . . 1 . .
H H17 1.282821 0.322424 0.100312 0.024 Uiso calc U . R 1 . .
C C18 0.9994(3) 0.33203(6) 0.17716(11) 0.0181(3) Uani d . . . 1 . .
H H18 0.966709 0.298409 0.184119 0.022 Uiso calc U . R 1 . .
C C19 0.3569(3) 0.36838(6) 0.35221(11) 0.0149(3) Uani d . . . 1 . .
C C20 0.2296(3) 0.40943(6) 0.38407(11) 0.0155(3) Uani d . . . 1 . .
C C21 -0.1169(3) 0.43963(6) 0.45947(12) 0.0207(4) Uani d . . . 1 . .
H H21A -0.279516 0.432379 0.449132 0.031 Uiso calc U . R 1 . .
H H21B -0.07535 0.469475 0.427645 0.031 Uiso calc U . R 1 . .
H H21C -0.089757 0.444052 0.523522 0.031 Uiso calc U . R 1 . .
C C22 -0.0500(3) 0.35322(6) 0.44938(11) 0.0171(3) Uani d . . . 1 . .
C C23 0.0040(3) 0.26541(6) 0.44170(13) 0.0241(4) Uani d . . . 1 . .
H H23A -0.029491 0.247474 0.386678 0.036 Uiso calc U . R 1 . .
H H23B -0.135403 0.267592 0.477925 0.036 Uiso calc U . R 1 . .
H H23C 0.123807 0.24836 0.475441 0.036 Uiso calc U . R 1 . .
C C24 0.2835(3) 0.32081(6) 0.37262(11) 0.0157(3) Uani d . . . 1 . .
N N1 1.1508(2) 0.41356(5) 0.80688(10) 0.0176(3) Uani d . . . 1 . .
N N2 1.0468(2) 0.37375(5) 0.78528(10) 0.0171(3) Uani d . . . 1 . .
N N3 0.5597(2) 0.32538(5) 0.66629(10) 0.0185(3) Uani d . . . 1 . .
N N4 0.5480(2) 0.41072(5) 0.65088(10) 0.0168(3) Uani d . . . 1 . .
N N5 0.8365(3) 0.45987(5) 0.70886(10) 0.0184(3) Uani d . . . 1 . .
H H1N 0.971(4) 0.4611(8) 0.7431(15) 0.028 Uiso d U . . 1 . .
H H2N 0.773(4) 0.4863(8) 0.6859(15) 0.028 Uiso d U . . 1 . .
N N6 0.6728(2) 0.34770(5) 0.26831(10) 0.0162(3) Uani d . . . 1 . .
N N7 0.5445(2) 0.38076(5) 0.30261(9) 0.0154(3) Uani d . . . 1 . .
N N8 0.0236(2) 0.39925(5) 0.42673(9) 0.0159(3) Uani d . . . 1 . .
N N9 0.0837(2) 0.31452(5) 0.41929(10) 0.0168(3) Uani d . . . 1 . .
N N10 0.4039(2) 0.28235(5) 0.34777(11) 0.0191(3) Uani d . . . 1 . .
H H3N 0.541(4) 0.2883(8) 0.3126(15) 0.029 Uiso d U . . 1 . .
H H4N 0.363(4) 0.2537(8) 0.3591(15) 0.029 Uiso d U . . 1 . .
O O1 1.3125(2) 0.31865(4) 0.86762(9) 0.0254(3) Uani d . . . 1 . .
H H1 1.199303 0.325463 0.835113 0.038 Uiso calc U . R 1 . .
O O2 0.8475(2) 0.28853(4) 0.74433(9) 0.0260(3) Uani d . . . 1 . .
O O3 0.2766(2) 0.36211(5) 0.58766(9) 0.0238(3) Uani d . . . 1 . .
O O4 0.7736(2) 0.45226(4) 0.24131(9) 0.0217(3) Uani d . . . 1 . .
H H4 0.663858 0.439824 0.269495 0.033 Uiso calc U . R 1 . .
O O5 0.2931(2) 0.45193(4) 0.37499(8) 0.0193(3) Uani d . . . 1 . .
O O6 -0.2238(2) 0.34669(5) 0.49201(9) 0.0222(3) Uani d . . . 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 N1 . . 116.30(15) ?
C6 C1 C2 . . 119.12(16) ?
N1 C1 C2 . . 124.58(15) ?
O1 C2 C3 . . 119.02(16) ?
O1 C2 C1 . . 121.50(15) ?
C3 C2 C1 . . 119.48(16) ?
C4 C3 C2 . . 120.42(17) ?
C3 C4 C5 . . 120.45(17) ?
C4 C5 C6 . . 119.97(17) ?
C5 C6 C1 . . 120.53(17) ?
N2 C7 C12 . . 125.87(15) ?
N2 C7 C8 . . 113.15(14) ?
C12 C7 C8 . . 120.98(15) ?
O2 C8 N3 . . 120.53(15) ?
O2 C8 C7 . . 124.33(16) ?
N3 C8 C7 . . 115.14(14) ?
O3 C10 N3 . . 121.68(16) ?
O3 C10 N4 . . 121.49(16) ?
N3 C10 N4 . . 116.81(14) ?
N5 C12 N4 . . 119.20(15) ?
N5 C12 C7 . . 121.85(15) ?
N4 C12 C7 . . 118.95(15) ?
C18 C13 N6 . . 115.74(14) ?
C18 C13 C14 . . 118.96(15) ?
N6 C13 C14 . . 125.28(15) ?
O4 C14 C15 . . 117.99(15) ?
O4 C14 C13 . . 122.78(15) ?
C15 C14 C13 . . 119.22(15) ?
C16 C15 C14 . . 120.74(16) ?
C15 C16 C17 . . 120.46(16) ?
C18 C17 C16 . . 119.60(16) ?
C17 C18 C13 . . 120.98(16) ?
N7 C19 C24 . . 126.34(15) ?
N7 C19 C20 . . 113.57(14) ?
C24 C19 C20 . . 120.09(15) ?
O5 C20 N8 . . 120.09(15) ?
O5 C20 C19 . . 123.66(15) ?
N8 C20 C19 . . 116.25(14) ?
O6 C22 N8 . . 121.76(16) ?
O6 C22 N9 . . 121.69(16) ?
N8 C22 N9 . . 116.54(14) ?
N10 C24 N9 . . 119.63(15) ?
N10 C24 C19 . . 121.29(15) ?
N9 C24 C19 . . 119.08(15) ?
N2 N1 C1 . . 113.27(14) ?
N1 N2 C7 . . 121.14(14) ?
C10 N3 C8 . . 125.06(14) ?
C10 N3 C9 . . 115.26(14) ?
C8 N3 C9 . . 119.49(14) ?
C12 N4 C10 . . 122.95(14) ?
C12 N4 C11 . . 119.93(14) ?
C10 N4 C11 . . 117.10(14) ?
N7 N6 C13 . . 113.36(13) ?
N6 N7 C19 . . 120.53(14) ?
C22 N8 C20 . . 124.59(14) ?
C22 N8 C21 . . 116.05(14) ?
C20 N8 C21 . . 119.01(14) ?
C24 N9 C22 . . 122.99(14) ?
C24 N9 C23 . . 120.16(14) ?
C22 N9 C23 . . 116.84(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.396(2) ?
C1 N1 . 1.410(2) ?
C1 C2 . 1.415(2) ?
C2 O1 . 1.349(2) ?
C2 C3 . 1.392(2) ?
C3 C4 . 1.383(3) ?
C4 C5 . 1.385(3) ?
C5 C6 . 1.388(3) ?
C7 N2 . 1.365(2) ?
C7 C12 . 1.401(2) ?
C7 C8 . 1.446(2) ?
C8 O2 . 1.228(2) ?
C8 N3 . 1.396(2) ?
C9 N3 . 1.467(2) ?
C10 O3 . 1.212(2) ?
C10 N3 . 1.377(2) ?
C10 N4 . 1.393(2) ?
C11 N4 . 1.467(2) ?
C12 N5 . 1.325(2) ?
C12 N4 . 1.369(2) ?
C13 C18 . 1.403(2) ?
C13 N6 . 1.412(2) ?
C13 C14 . 1.413(2) ?
C14 O4 . 1.356(2) ?
C14 C15 . 1.395(2) ?
C15 C16 . 1.380(2) ?
C16 C17 . 1.392(3) ?
C17 C18 . 1.381(2) ?
C19 N7 . 1.366(2) ?
C19 C24 . 1.410(2) ?
C19 C20 . 1.433(2) ?
C20 O5 . 1.234(2) ?
C20 N8 . 1.390(2) ?
C21 N8 . 1.465(2) ?
C22 O6 . 1.212(2) ?
C22 N8 . 1.379(2) ?
C22 N9 . 1.395(2) ?
C23 N9 . 1.468(2) ?
C24 N10 . 1.323(2) ?
C24 N9 . 1.370(2) ?
N1 N2 . 1.2920(19) ?
N6 N7 . 1.2852(19) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350080
