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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/75/7117599.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_7117599
loop_
_publ_author_name
'Larragy, Ruth'
'Fitzgerald, Jenny'
'Prisecaru, Andreea'
'McKee, Vickie'
'Leonard, Paul'
'Kellett, Andrew'
_publ_section_title
;
 Protein engineering with artificial chemical nucleases.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12908
_journal_page_last               12911
_journal_paper_doi               10.1039/c5cc04615g
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C24 H18 Cu N4 O, 2(N O3)'
_chemical_formula_sum            'C24 H18 Cu N6 O7'
_chemical_formula_weight         565.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6086(15)
_cell_length_b                   7.1589(6)
_cell_length_c                   19.141(3)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.18
_cell_volume                     2224.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury'
_computing_publication_material  'Bruker SHELXTL, PublCIF'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.509
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.6556
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0278
_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)+(0.0413P)²+2.0021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2884
_reflns_number_total             3092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04615g2.cif
_cod_data_source_block           kell2
_cod_original_cell_volume        2224.7(4)
_cod_database_code               7117599
_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. 
The complex was found in the CSD (version 5.36, Feb 2015; Allen, 2002) 
a number of times. In the present case, the I2/a space group was chosen 
over C2/c to reduce the value of the b angle but the reduced call is 
the same as the earlier reports, except that by Szpakolski et al. (2010) 
which appears to be a genuinely different polymorph. However, in each 
case the basic structure and packing are very similar.

;
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.912
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Cu1 Cu 0.7500 0.60178(3) 0.5000 0.02030(8) Uani 1 2 d S T P
O1 O 0.7500 0.3012(3) 0.5000 0.0457(5) Uani 1 2 d S T P
H1A H 0.7446(18) 0.238(4) 0.4653(13) 0.069 Uiso 1 1 d . U .
N1 N 0.64316(7) 0.69821(16) 0.52232(6) 0.0200(2) Uani 1 1 d . . .
N2 N 0.68110(7) 0.58253(16) 0.40086(6) 0.0201(2) Uani 1 1 d . . .
C1 C 0.62633(9) 0.7642(2) 0.58286(7) 0.0236(3) Uani 1 1 d . . .
H1 H 0.6701 0.7807 0.6232 0.028 Uiso 1 1 calc R U .
C2 C 0.54584(9) 0.8100(2) 0.58866(8) 0.0271(3) Uani 1 1 d . . .
H2 H 0.5358 0.8553 0.6327 0.033 Uiso 1 1 calc R U .
C3 C 0.48173(9) 0.7895(2) 0.53122(8) 0.0262(3) Uani 1 1 d . . .
H3 H 0.4271 0.8187 0.5352 0.031 Uiso 1 1 calc R U .
C4 C 0.49782(8) 0.72449(19) 0.46593(8) 0.0220(3) Uani 1 1 d . . .
C5 C 0.43526(8) 0.6982(2) 0.40247(9) 0.0266(3) Uani 1 1 d . . .
H5 H 0.3798 0.7294 0.4029 0.032 Uiso 1 1 calc R U .
C6 C 0.45418(9) 0.6295(2) 0.34193(8) 0.0261(3) Uani 1 1 d . . .
H6 H 0.4115 0.6098 0.3010 0.031 Uiso 1 1 calc R U .
C7 C 0.53772(8) 0.58617(18) 0.33867(7) 0.0214(3) Uani 1 1 d . . .
C8 C 0.56131(9) 0.5153(2) 0.27728(7) 0.0256(3) Uani 1 1 d . . .
H8 H 0.5209 0.4895 0.2353 0.031 Uiso 1 1 calc R U .
C9 C 0.64301(9) 0.4839(2) 0.27865(8) 0.0264(3) Uani 1 1 d . . .
H9 H 0.6598 0.4387 0.2373 0.032 Uiso 1 1 calc R U .
C10 C 0.70167(9) 0.5191(2) 0.34149(7) 0.0240(3) Uani 1 1 d . . .
H10 H 0.7581 0.4970 0.3418 0.029 Uiso 1 1 calc R U .
C11 C 0.60022(8) 0.61580(17) 0.39950(7) 0.0186(2) Uani 1 1 d . . .
C12 C 0.57981(8) 0.68133(18) 0.46438(7) 0.0189(2) Uani 1 1 d . . .
N3 N 0.68465(7) 0.03411(17) 0.34185(7) 0.0246(2) Uani 1 1 d . . .
O2 O 0.74951(8) 0.0990(2) 0.37991(9) 0.0494(4) Uani 1 1 d . . .
O3 O 0.61735(8) 0.0568(2) 0.35893(8) 0.0415(3) Uani 1 1 d . . .
O4 O 0.68915(9) -0.0521(2) 0.28652(7) 0.0435(3) Uani 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'
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
N2 Cu1 N2 172.11(7) 2_656 .
N2 Cu1 N1 100.01(5) 2_656 .
N2 Cu1 N1 82.70(5) . .
N2 Cu1 N1 82.70(5) 2_656 2_656
N2 Cu1 N1 100.01(5) . 2_656
N1 Cu1 N1 140.27(7) . 2_656
N2 Cu1 O1 86.06(3) 2_656 .
N2 Cu1 O1 86.06(3) . .
N1 Cu1 O1 109.86(3) . .
N1 Cu1 O1 109.86(3) 2_656 .
C1 N1 C12 118.07(11) . .
C1 N1 Cu1 130.93(10) . .
C12 N1 Cu1 110.92(8) . .
C10 N2 C11 118.25(12) . .
C10 N2 Cu1 129.26(10) . .
C11 N2 Cu1 111.77(9) . .
N1 C1 C2 121.93(13) . .
C3 C2 C1 120.30(13) . .
C2 C3 C4 119.12(13) . .
C12 C4 C3 117.23(13) . .
C12 C4 C5 119.09(13) . .
C3 C4 C5 123.68(13) . .
C6 C5 C4 120.96(13) . .
C5 C6 C7 121.06(13) . .
C11 C7 C8 117.34(12) . .
C11 C7 C6 118.93(13) . .
C8 C7 C6 123.73(13) . .
C9 C8 C7 119.44(13) . .
C8 C9 C10 119.55(13) . .
N2 C10 C9 122.40(13) . .
N2 C11 C7 122.99(12) . .
N2 C11 C12 117.02(11) . .
C7 C11 C12 119.98(12) . .
N1 C12 C4 123.31(12) . .
N1 C12 C11 116.79(11) . .
C4 C12 C11 119.90(12) . .
O3 N3 O4 120.67(14) . .
O3 N3 O2 120.64(14) . .
O4 N3 O2 118.69(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.0033(12) 2_656
Cu1 N2 2.0033(12) .
Cu1 N1 2.0317(11) .
Cu1 N1 2.0317(11) 2_656
Cu1 O1 2.1520(18) .
N1 C1 1.3344(17) .
N1 C12 1.3636(17) .
N2 C10 1.3334(17) .
N2 C11 1.3591(17) .
C1 C2 1.403(2) .
C2 C3 1.367(2) .
C3 C4 1.411(2) .
C4 C12 1.4027(18) .
C4 C5 1.435(2) .
C5 C6 1.355(2) .
C6 C7 1.436(2) .
C7 C11 1.4030(18) .
C7 C8 1.409(2) .
C8 C9 1.370(2) .
C9 C10 1.4018(19) .
C11 C12 1.4334(18) .
N3 O3 1.2395(17) .
N3 O4 1.2416(18) .
N3 O2 1.2552(17) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O2 0.79(3) 1.93(3) 2.7150(18) 171(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168326318
