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#$Date: 2024-09-06 03:43:56 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716752.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_7716752
loop_
_publ_author_name
'Dong, Wen-Shuai'
'Mei, Hao-Zheng'
'Yu, Qi-Yao'
'Xu, Mei-Qi'
'Li, Zong-You'
'Zhang, Jian-Guo'
_publ_section_title
;
 Structure and performance regulation of energetic complexes through
 multifunctional molecular self-assembly.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13925
_journal_page_last               13932
_journal_paper_doi               10.1039/d4dt00830h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cu H12 N4, C2 N4 O8'
_chemical_formula_sum            'C2 H12 Cu N8 O8'
_chemical_formula_weight         339.712
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.793(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9524(11)
_cell_length_b                   10.4313(9)
_cell_length_c                   9.0650(8)
_cell_measurement_reflns_used    3089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.010
_cell_measurement_theta_min      3.098
_cell_volume                     1159.48(18)
_computing_data_collection
'APEX2 (Bruker AXS Inc., Madison, Wisconsin, USA, 2012)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_measured_fraction_theta_max 0.9843
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.9843
_diffrn_reflns_Laue_measured_fraction_max 0.9843
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2995
_diffrn_reflns_point_group_measured_fraction_full 0.9843
_diffrn_reflns_point_group_measured_fraction_max 0.9843
_diffrn_reflns_theta_full        25.0113
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.7732
_exptl_absorpt_correction_T_min  0.4687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       needle
_exptl_crystal_F_000             694.085
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.5848
_refine_diff_density_min         -1.1043
_refine_diff_density_rms         0.1418
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             7.9452
_refine_ls_extinction_coef       0.0047(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9737
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0881P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                739
_reflns_number_total             1005
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00830h2.cif
_cod_data_source_block           200813f
_cod_depositor_comments
'Adding full bibliography for 7716752--7716760.cif.'
_cod_database_code               7716752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2.a Riding coordinates:
 N3(H3a,H3b,H3c), N4(H4a,H4b,H4c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.0 0.32233(7) 0.75 0.0340(4) Uani 1.000000 2 S T P
O1 O 0.9986(3) 0.3287(3) 0.4567(4) 0.0429(10) Uani 1.000000 1 . . .
O2 O 0.8359(3) 0.2481(4) 0.3976(4) 0.0537(11) Uani 1.000000 1 . . .
O3 O 0.7677(3) 0.1298(4) 0.1322(5) 0.0615(12) Uani 1.000000 1 . . .
O4 O 0.8967(3) 0.0540(3) 0.0544(5) 0.0524(10) Uani 1.000000 1 . . .
N1 N 0.9236(3) 0.2590(4) 0.3709(5) 0.0356(10) Uani 1.000000 1 . . .
N2 N 0.8656(3) 0.1230(4) 0.1439(5) 0.0417(11) Uani 1.000000 1 . . .
N3 N 0.8912(4) 0.1858(4) 0.7496(5) 0.0418(11) Uani 1.000000 1 . . .
H3a H 0.8771(4) 0.1390(4) 0.6633(5) 0.0501(13) Uiso 1.000000 1 R . .
H3b H 0.9182(4) 0.1356(4) 0.8325(5) 0.0501(13) Uiso 1.000000 1 R . .
H3c H 0.8299(4) 0.2222(4) 0.7532(5) 0.0501(13) Uiso 1.000000 1 R . .
N4 N 0.8825(3) 0.4565(4) 0.6914(5) 0.0390(11) Uani 1.000000 1 . . .
H4a H 0.8218(3) 0.4229(4) 0.6259(5) 0.0468(13) Uiso 1.000000 1 R . .
H4b H 0.8695(3) 0.4840(4) 0.7766(5) 0.0468(13) Uiso 1.000000 1 R . .
H4c H 0.9041(3) 0.5220(4) 0.6456(5) 0.0468(13) Uiso 1.000000 1 R . .
C1 C 0.9465(4) 0.1937(4) 0.2537(6) 0.0348(12) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
_geom_angle_publ_flag
N3 Cu1 N3 89.4(3) . 2_756 ?
N4 Cu1 N3 165.58(17) . 2_756 ?
N4 Cu1 N3 91.26(18) . . ?
N4 Cu1 N3 91.26(18) 2_756 2_756 ?
N4 Cu1 N3 165.58(17) 2_756 . ?
N4 Cu1 N4 91.7(2) . 2_756 ?
O2 N1 O1 120.3(4) . . ?
C1 N1 O1 116.6(4) . . ?
C1 N1 O2 123.1(4) . . ?
O4 N2 O3 121.0(4) . . ?
C1 N2 O3 122.8(4) . . ?
C1 N2 O4 116.3(4) . . ?
H3a N3 Cu1 109.6 . 2_756 ?
H3b N3 Cu1 109.4 . 2_756 ?
H3b N3 H3a 109.5 . . ?
H3c N3 Cu1 109.4 . 2_756 ?
H3c N3 H3a 109.5 . . ?
H3c N3 H3b 109.5 . . ?
H4a N4 Cu1 109.5 . 2_756 ?
H4b N4 Cu1 109.6 . 2_756 ?
H4b N4 H4a 109.5 . . ?
H4c N4 Cu1 109.4 . 2_756 ?
H4c N4 H4a 109.5 . . ?
H4c N4 H4b 109.5 . . ?
N2 C1 N1 120.8(4) . . ?
C1 C1 N1 119.9(5) 2_755 . ?
C1 C1 N2 119.2(5) 2_755 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.003(4) 2_756 ?
Cu1 N3 2.003(4) . ?
Cu1 N4 2.009(4) 2_756 ?
Cu1 N4 2.009(4) . ?
O1 N1 1.262(5) . ?
O2 N1 1.240(5) . ?
O3 N2 1.239(5) . ?
O4 N2 1.245(5) . ?
N1 C1 1.372(6) . ?
N2 C1 1.401(6) . ?
N3 H3a 0.8900 . ?
N3 H3b 0.8899 . ?
N3 H3c 0.8900 . ?
N4 H4a 0.8900 . ?
N4 H4b 0.8899 . ?
N4 H4c 0.8901 . ?
C1 C1 1.409(9) 2_755 ?
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
_geom_hbond_site_symmetry_A
N3 H3c O2 0.8900 2.164(5) 2.894(6) 138.89(16) 7_656
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
_geom_torsion_publ_flag
O1 N1 C1 N2 -174.2(4) . . . . ?
O1 N1 C1 C1 8.0(4) . . . 2_755 ?
O2 N1 C1 N2 8.4(5) . . . . ?
O2 N1 C1 C1 -169.3(4) . . . 2_755 ?
O3 N2 C1 N1 10.5(5) . . . . ?
O3 N2 C1 C1 -171.7(5) . . . 2_755 ?
O4 N2 C1 N1 -171.1(4) . . . . ?
O4 N2 C1 C1 6.6(5) . . . 2_755 ?
N1 C1 C1 N1 -110.2(3) . . 2_755 2_755 ?
N1 C1 C1 N2 72.0(5) . . 2_755 2_755 ?
N2 C1 C1 N2 -105.8(3) . . 2_755 2_755 ?
