#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:44:58 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055683.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_7055683
loop_
_publ_author_name
'Yang, Qi'
'Ge, Jing'
'Gong, Qibing'
'Song, Xiaxia'
'Zhao, Jinwen'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
'Gao, Shengli'
_publ_section_title
;
 Two energetic complexes incorporating 3,5-dinitrobenzoic acid and azole
 ligands: microwave-assisted synthesis, favorable detonation properties,
 insensitivity and effects on the thermal decomposition of RDX
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7779
_journal_paper_doi               10.1039/C6NJ00197A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C10 H6 Cu N6 O8'
_chemical_formula_sum            'C10 H6 Cu N6 O8'
_chemical_formula_weight         401.76
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.563(2)
_cell_angle_beta                 107.502(2)
_cell_angle_gamma                104.506(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9317(10)
_cell_length_b                   8.7062(10)
_cell_length_c                   11.2388(15)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     687.88(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0308
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3565
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  'no standards in IP'
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0516
_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)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                1939
_reflns_number_total             2556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00197a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055682--7055683.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055683
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
Cu1 Cu 0.59370(7) 0.13355(6) -0.02451(5) 0.02314(19) Uani 1 1 d .
C2 C 1.1319(7) 0.3466(6) 0.5441(5) 0.0410(14) Uani 1 1 d .
C0AA C 1.0143(7) 0.3041(6) 0.4159(5) 0.0360(12) Uani 1 1 d .
H0AA H 1.0459 0.3606 0.3589 0.043 Uiso 1 1 calc R
C4 C 0.8472(7) 0.1740(6) 0.3743(5) 0.0307(12) Uani 1 1 d .
C5 C 0.8003(7) 0.0937(6) 0.4615(5) 0.0345(12) Uani 1 1 d .
H5 H 0.6877 0.0081 0.4346 0.041 Uiso 1 1 calc R
C6 C 0.9222(8) 0.1423(7) 0.5880(5) 0.0415(14) Uani 1 1 d .
C7 C 1.0921(8) 0.2678(7) 0.6319(5) 0.0475(16) Uani 1 1 d .
H7 H 1.1753 0.2971 0.7172 0.057 Uiso 1 1 calc R
C9 C 0.7204(7) 0.1130(6) 0.2323(5) 0.0295(11) Uani 1 1 d .
C10 C 0.1633(7) 0.2367(5) 0.0945(5) 0.0330(12) Uani 1 1 d .
H10A H 0.0372 0.1763 0.0332 0.040 Uiso 1 1 calc R
H10B H 0.1671 0.2236 0.1791 0.040 Uiso 1 1 calc R
N11 N 0.1726(6) 0.5115(5) 0.1941(4) 0.0413(12) Uani 1 1 d .
C14 C 0.2952(6) 0.1577(6) 0.0550(4) 0.0262(11) Uani 1 1 d .
N1 N 0.8774(8) 0.0489(7) 0.6778(5) 0.0508(13) Uani 1 1 d .
N2 N 1.3111(7) 0.4841(7) 0.5892(6) 0.0594(15) Uani 1 1 d .
C3 C 0.2612(7) 0.5017(6) 0.0305(5) 0.0282(11) Uani 1 1 d .
N4 N 0.2705(5) 0.6545(5) 0.0759(4) 0.0286(9) Uani 1 1 d .
N5 N 0.2146(6) 0.6569(5) 0.1785(4) 0.0422(12) Uani 1 1 d .
N6 N 0.2003(5) 0.4111(4) 0.1013(4) 0.0238(9) Uani 1 1 d .
O1 O 0.7519(5) 0.2043(4) 0.1614(3) 0.0352(8) Uani 1 1 d .
O2 O 1.4178(7) 0.5110(7) 0.6985(5) 0.0980(19) Uani 1 1 d .
O3 O 1.3384(6) 0.5631(6) 0.5155(6) 0.0784(15) Uani 1 1 d .
O4 O 1.0015(7) 0.0808(6) 0.7841(4) 0.0748(15) Uani 1 1 d .
O5 O 0.7262(8) -0.0554(6) 0.6406(5) 0.0794(15) Uani 1 1 d .
O6 O 0.4196(4) 0.2404(4) 0.0223(3) 0.0285(8) Uani 1 1 d .
O7 O 0.2634(4) 0.0110(4) 0.0581(3) 0.0314(8) Uani 1 1 d .
O8 O 0.5945(4) -0.0232(4) 0.1991(3) 0.0338(8) Uani 1 1 d .
H3 H 0.287(7) 0.461(6) -0.034(5) 0.047(17) 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Cu1 O8 89.39(14) 2_655 2_655
O7 Cu1 O1 89.49(14) 2_655 .
O8 Cu1 O1 167.45(13) 2_655 .
O7 Cu1 O6 167.34(12) 2_655 .
O8 Cu1 O6 90.02(13) 2_655 .
O1 Cu1 O6 88.33(14) . .
O7 Cu1 N4 100.29(14) 2_655 2_665
O8 Cu1 N4 94.88(14) 2_655 2_665
O1 Cu1 N4 97.62(14) . 2_665
O6 Cu1 N4 92.37(14) . 2_665
O7 Cu1 Cu1 80.80(9) 2_655 2_655
O8 Cu1 Cu1 81.48(10) 2_655 2_655
O1 Cu1 Cu1 86.00(10) . 2_655
O6 Cu1 Cu1 86.61(9) . 2_655
N4 Cu1 Cu1 176.21(11) 2_665 2_655
C7 C2 C0AA 123.3(5) . .
C7 C2 N2 118.1(5) . .
C0AA C2 N2 118.6(6) . .
C2 C0AA C4 118.1(5) . .
C5 C4 C0AA 120.2(5) . .
C5 C4 C9 119.4(4) . .
C0AA C4 C9 120.3(5) . .
C6 C5 C4 119.1(5) . .
C5 C6 C7 122.4(5) . .
C5 C6 N1 118.7(5) . .
C7 C6 N1 118.7(5) . .
C2 C7 C6 116.9(5) . .
O8 C9 O1 127.3(5) . .
O8 C9 C4 115.8(4) . .
O1 C9 C4 117.0(4) . .
N6 C10 C14 116.1(4) . .
N5 N11 N6 107.4(4) . .
O7 C14 O6 127.2(4) . .
O7 C14 C10 113.3(4) . .
O6 C14 C10 119.6(4) . .
O5 N1 O4 125.1(6) . .
O5 N1 C6 118.3(5) . .
O4 N1 C6 116.6(6) . .
O3 N2 O2 124.5(6) . .
O3 N2 C2 118.0(6) . .
O2 N2 C2 117.5(6) . .
N4 C3 N6 109.0(5) . .
C3 N4 N5 106.1(4) . .
C3 N4 Cu1 126.0(3) . 2_665
N5 N4 Cu1 126.7(3) . 2_665
N11 N5 N4 109.9(4) . .
C3 N6 N11 107.6(4) . .
C3 N6 C10 132.6(4) . .
N11 N6 C10 119.8(4) . .
C9 O1 Cu1 119.5(3) . .
C14 O6 Cu1 118.2(3) . .
C14 O7 Cu1 127.2(3) . 2_655
C9 O8 Cu1 125.7(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.952(3) 2_655
Cu1 O8 1.957(3) 2_655
Cu1 O1 1.970(3) .
Cu1 O6 1.987(3) .
Cu1 N4 2.161(4) 2_665
Cu1 Cu1 2.6742(11) 2_655
C2 C7 1.368(8) .
C2 C0AA 1.380(7) .
C2 N2 1.484(7) .
C0AA C4 1.392(7) .
C4 C5 1.390(7) .
C4 C9 1.515(6) .
C5 C6 1.372(7) .
C6 C7 1.385(8) .
C6 N1 1.476(7) .
C9 O8 1.250(5) .
C9 O1 1.258(6) .
C10 N6 1.456(5) .
C10 C14 1.514(6) .
N11 N5 1.284(5) .
N11 N6 1.342(5) .
C14 O7 1.247(5) .
C14 O6 1.260(5) .
N1 O5 1.205(6) .
N1 O4 1.227(6) .
N2 O3 1.204(7) .
N2 O2 1.204(7) .
C3 N4 1.310(6) .
C3 N6 1.326(6) .
N4 N5 1.352(5) .
N4 Cu1 2.161(4) 2_665
O7 Cu1 1.952(3) 2_655
O8 Cu1 1.957(3) 2_655
