#------------------------------------------------------------------------------
#$Date: 2016-10-19 09:21:37 +0300 (Wed, 19 Oct 2016) $
#$Revision: 187421 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/68/7226826.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_7226826
loop_
_publ_author_name
'Du, Jian-Long'
'Li, Chao-Ping'
'Gao, Ju-Ping'
'Zhang, Xiao-Ying'
'Jing, Xu'
'Mu, Yajuan'
'Li, Li-Jun'
_publ_section_title
;
 Zn(II) and Cd(II) coordination networks based on N-donor ligand:
 synthesis, crystal structures, and sensing of nitroaromatic explosives
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22875E
_journal_year                    2016
_chemical_formula_moiety         'C18 H16 Cd N14 O2'
_chemical_formula_sum            'C18 H16 Cd N14 O2'
_chemical_formula_weight         572.85
_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
;
2016-08-09 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.045(2)
_cell_angle_beta                 98.024(2)
_cell_angle_gamma                110.369(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5563(8)
_cell_length_b                   7.7340(8)
_cell_length_c                   9.5778(16)
_cell_measurement_reflns_used    3269
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.88
_cell_volume                     506.66(11)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3816
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0184
_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)+(0.0260P)²+0.1771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                2498
_reflns_number_total             2523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra22875e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226826
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
Cd1 Cd 0.5000 1.5000 1.5000 0.02149(6) Uani 1 2 d S
N1 N 0.4448(2) 1.33137(18) 1.26702(14) 0.0259(3) Uani 1 1 d .
N2 N 0.3427(2) 1.28404(19) 1.02781(15) 0.0293(3) Uani 1 1 d .
N3 N 0.31589(19) 1.11657(17) 1.06752(13) 0.0225(2) Uani 1 1 d .
N4 N -0.25719(19) 0.38743(18) 0.56979(14) 0.0260(3) Uani 1 1 d .
N5 N -0.3211(2) 0.20310(19) 0.50303(16) 0.0300(3) Uani 1 1 d .
N6 N -0.1989(2) 0.13219(19) 0.55249(16) 0.0297(3) Uani 1 1 d .
N7 N -0.0513(2) 0.26627(19) 0.65379(15) 0.0282(3) Uani 1 1 d .
O1W O 0.30150(17) 1.25055(16) 1.58683(14) 0.0313(2) Uani 1 1 d .
H1WB H 0.2744 1.1272 1.5509 0.047 Uiso 1 1 d R
H1WA H 0.2040 1.2641 1.6269 0.047 Uiso 1 1 d R
C1 C 0.3781(2) 1.1480(2) 1.21049(16) 0.0257(3) Uani 1 1 d .
H1 H 0.3749 1.0550 1.2621 0.031 Uiso 1 1 calc R
C2 C 0.4202(3) 1.4079(2) 1.15110(17) 0.0289(3) Uani 1 1 d .
H2 H 0.4555 1.5373 1.1586 0.035 Uiso 1 1 calc R
C3 C 0.2223(2) 0.9421(2) 0.96311(15) 0.0220(3) Uani 1 1 d .
C4 C 0.1125(2) 0.9408(2) 0.83390(16) 0.0262(3) Uani 1 1 d .
H4 H 0.1048 1.0523 0.8144 0.031 Uiso 1 1 calc R
C5 C 0.0145(2) 0.7706(2) 0.73442(16) 0.0252(3) Uani 1 1 d .
H5 H -0.0586 0.7685 0.6472 0.030 Uiso 1 1 calc R
C6 C 0.0238(2) 0.6028(2) 0.76299(16) 0.0222(3) Uani 1 1 d .
C7 C 0.1399(2) 0.6082(2) 0.89179(17) 0.0271(3) Uani 1 1 d .
H7 H 0.1508 0.4975 0.9105 0.033 Uiso 1 1 calc R
C8 C 0.2389(2) 0.7780(2) 0.99209(17) 0.0274(3) Uani 1 1 d .
H8 H 0.3157 0.7814 1.0781 0.033 Uiso 1 1 calc R
C9 C -0.0924(2) 0.4210(2) 0.66163(16) 0.0220(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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N1 180.000(1) 2_688 .
N1 Cd1 O1W 83.62(5) 2_688 .
N1 Cd1 O1W 96.38(5) . .
N1 Cd1 O1W 96.38(5) 2_688 2_688
N1 Cd1 O1W 83.62(5) . 2_688
O1W Cd1 O1W 180.000(1) . 2_688
N1 Cd1 N4 90.29(5) 2_688 1_666
N1 Cd1 N4 89.71(5) . 1_666
O1W Cd1 N4 84.75(5) . 1_666
O1W Cd1 N4 95.25(5) 2_688 1_666
N1 Cd1 N4 89.71(5) 2_688 2_577
N1 Cd1 N4 90.29(5) . 2_577
O1W Cd1 N4 95.25(5) . 2_577
O1W Cd1 N4 84.75(5) 2_688 2_577
N4 Cd1 N4 180.000(1) 1_666 2_577
C1 N1 C2 103.59(13) . .
C1 N1 Cd1 132.07(11) . .
C2 N1 Cd1 121.71(10) . .
C2 N2 N3 102.71(12) . .
C1 N3 N2 109.79(12) . .
C1 N3 C3 129.73(13) . .
N2 N3 C3 120.37(12) . .
C9 N4 N5 105.37(12) . .
C9 N4 Cd1 146.11(10) . 1_444
N5 N4 Cd1 107.68(9) . 1_444
N6 N5 N4 108.77(13) . .
N5 N6 N7 110.17(13) . .
C9 N7 N6 104.49(13) . .
Cd1 O1W H1WB 124.5 . .
Cd1 O1W H1WA 119.6 . .
H1WB O1W H1WA 110.0 . .
N1 C1 N3 109.54(13) . .
N1 C1 H1 125.2 . .
N3 C1 H1 125.2 . .
N2 C2 N1 114.37(14) . .
N2 C2 H2 122.8 . .
N1 C2 H2 122.8 . .
C8 C3 C4 121.16(14) . .
C8 C3 N3 120.34(13) . .
C4 C3 N3 118.49(13) . .
C5 C4 C3 118.88(14) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 121.04(14) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C7 119.11(14) . .
C5 C6 C9 120.57(13) . .
C7 C6 C9 120.28(14) . .
C8 C7 C6 120.29(14) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C3 C8 C7 119.46(14) . .
C3 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
N7 C9 N4 111.19(13) . .
N7 C9 C6 124.29(14) . .
N4 C9 C6 124.46(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.3023(13) 2_688
Cd1 N1 2.3023(13) .
Cd1 O1W 2.3456(12) .
Cd1 O1W 2.3456(12) 2_688
Cd1 N4 2.3503(13) 1_666
Cd1 N4 2.3503(13) 2_577
N1 C1 1.320(2) .
N1 C2 1.357(2) .
N2 C2 1.310(2) .
N2 N3 1.3628(18) .
N3 C1 1.3384(19) .
N3 C3 1.4262(18) .
N4 C9 1.3375(19) .
N4 N5 1.3500(18) .
N4 Cd1 2.3503(13) 1_444
N5 N6 1.300(2) .
N6 N7 1.3551(19) .
N7 C9 1.331(2) .
O1W H1WB 0.9006 .
O1W H1WA 0.9060 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C8 1.384(2) .
C3 C4 1.387(2) .
C4 C5 1.385(2) .
C4 H4 0.9300 .
C5 C6 1.391(2) .
C5 H5 0.9300 .
C6 C7 1.396(2) .
C6 C9 1.471(2) .
C7 C8 1.387(2) .
C7 H7 0.9300 .
C8 H8 0.9300 .
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
N1 Cd1 N1 C1 -66(100) 2_688
O1W Cd1 N1 C1 -19.08(16) .
O1W Cd1 N1 C1 160.92(16) 2_688
N4 Cd1 N1 C1 65.61(15) 1_666
N4 Cd1 N1 C1 -114.39(15) 2_577
N1 Cd1 N1 C2 92(100) 2_688
O1W Cd1 N1 C2 139.31(13) .
O1W Cd1 N1 C2 -40.69(13) 2_688
N4 Cd1 N1 C2 -136.00(13) 1_666
N4 Cd1 N1 C2 44.00(13) 2_577
C2 N2 N3 C1 -0.09(18) .
C2 N2 N3 C3 176.36(14) .
C9 N4 N5 N6 -0.47(18) .
Cd1 N4 N5 N6 -172.86(11) 1_444
N4 N5 N6 N7 0.37(19) .
N5 N6 N7 C9 -0.12(18) .
C2 N1 C1 N3 -0.26(18) .
Cd1 N1 C1 N3 160.94(11) .
N2 N3 C1 N1 0.23(19) .
C3 N3 C1 N1 -175.79(15) .
N3 N2 C2 N1 -0.1(2) .
C1 N1 C2 N2 0.2(2) .
Cd1 N1 C2 N2 -163.45(12) .
C1 N3 C3 C8 -21.3(2) .
N2 N3 C3 C8 163.04(15) .
C1 N3 C3 C4 157.58(16) .
N2 N3 C3 C4 -18.1(2) .
C8 C3 C4 C5 1.6(2) .
N3 C3 C4 C5 -177.31(14) .
C3 C4 C5 C6 0.5(2) .
C4 C5 C6 C7 -2.4(2) .
C4 C5 C6 C9 175.30(14) .
C5 C6 C7 C8 2.3(2) .
C9 C6 C7 C8 -175.43(15) .
C4 C3 C8 C7 -1.7(2) .
N3 C3 C8 C7 177.17(15) .
C6 C7 C8 C3 -0.3(3) .
N6 N7 C9 N4 -0.19(18) .
N6 N7 C9 C6 177.19(14) .
N5 N4 C9 N7 0.40(18) .
Cd1 N4 C9 N7 167.33(15) 1_444
N5 N4 C9 C6 -176.96(14) .
Cd1 N4 C9 C6 -10.0(3) 1_444
C5 C6 C9 N7 157.78(16) .
C7 C6 C9 N7 -24.5(2) .
C5 C6 C9 N4 -25.2(2) .
C7 C6 C9 N4 152.51(16) .
