#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:38:12 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/94/7239419.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_7239419
loop_
_publ_author_name
'Luo, Yang-Hui'
'Wu, Dong-En'
'Ge, Shu-Wang'
'Li, Yuan'
'Sun, Bai-Wang'
_publ_section_title
;
 Mixed azide and substituted 1,2,4-triazole co-ligand bridged 1D chain
 cadmium(ii) motif: crystal structure, Hirshfeld surfaces and
 spectroscopic studies
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              11698
_journal_paper_doi               10.1039/c3ra46125d
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C16 H16 Cd N10, H2 O'
_chemical_formula_sum            'C16 H18 Cd N10 O'
_chemical_formula_weight         478.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                101.31(3)
_cell_angle_beta                 103.97(3)
_cell_angle_gamma                96.41(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8829(14)
_cell_length_b                   10.916(2)
_cell_length_c                   13.941(3)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     982.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10180
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            Courless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                3580
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra46125d.txt
_cod_data_source_block           lyh
_cod_original_cell_volume        982.7(3)
_cod_database_code               7239419
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
N5 N 0.8124(10) 0.1911(6) 0.3325(5) 0.0637(15) Uani 1 1 d .
Cd1 Cd 0.67661(5) 0.41043(3) 0.45227(3) 0.03939(18) Uani 1 1 d .
N1 N 0.6659(7) 0.5706(5) 0.5933(4) 0.0427(11) Uani 1 1 d .
N2 N 0.7797(8) 0.5853(5) 0.6725(4) 0.0518(13) Uani 1 1 d .
N4 N 0.6767(9) 0.2517(6) 0.3206(5) 0.0603(14) Uani 1 1 d .
N7 N 0.8329(7) 0.5640(5) 0.3839(4) 0.0428(11) Uani 1 1 d .
C36 C 0.7685(9) 0.5959(7) 0.2963(5) 0.0577(14) Uani 1 1 d U
C31 C 0.5647(11) 0.5463(8) 0.2217(6) 0.0764(18) Uani 1 1 d U
H31A H 0.4712 0.5145 0.2567 0.092 Uiso 1 1 calc R
H31B H 0.5129 0.6152 0.1948 0.092 Uiso 1 1 calc R
N10 N 0.9712(7) 0.3704(4) 0.5714(3) 0.0397(10) Uani 1 1 d .
N9 N 0.5792(7) 0.2571(4) 0.5438(4) 0.0426(11) Uani 1 1 d .
N8 N 0.9153(7) 0.6778(5) 0.2827(4) 0.0469(12) Uani 1 1 d .
C30 C 0.9237(8) 0.3041(5) 0.6342(4) 0.0409(11) Uani 1 1 d U
C3 C 0.7246(8) 0.2259(5) 0.6133(4) 0.0437(12) Uani 1 1 d U
C4 C 0.3906(9) 0.1943(6) 0.5219(5) 0.0505(13) Uani 1 1 d U
H4 H 0.2886 0.2162 0.4742 0.061 Uiso 1 1 calc R
C7 C 0.9099(11) 0.7229(8) 0.1910(6) 0.0741(16) Uani 1 1 d U
C8 C 0.4883(10) 0.0646(6) 0.6353(5) 0.0586(14) Uani 1 1 d U
H8 H 0.4566 -0.0005 0.6659 0.070 Uiso 1 1 calc R
C12 C 0.9138(15) 0.7977(10) 0.0146(7) 0.098(2) Uani 1 1 d U
H12 H 0.9133 0.8228 -0.0454 0.117 Uiso 1 1 calc R
C13 C 0.8072(13) 0.8166(9) 0.1719(6) 0.0847(17) Uani 1 1 d U
H13 H 0.7397 0.8551 0.2169 0.102 Uiso 1 1 calc R
C14 C 0.6878(10) 0.1277(6) 0.6597(5) 0.0540(14) Uani 1 1 d U
H14 H 0.7921 0.1048 0.7054 0.065 Uiso 1 1 calc R
C16 C 0.3410(9) 0.0987(6) 0.5667(5) 0.0598(16) Uani 1 1 d U
H16 H 0.2075 0.0576 0.5503 0.072 Uiso 1 1 calc R
C18 C 1.0147(15) 0.7097(10) 0.0376(7) 0.096(2) Uani 1 1 d U
H18 H 1.0864 0.6731 -0.0059 0.116 Uiso 1 1 calc R
C20 C 1.0178(13) 0.6689(9) 0.1267(6) 0.0836(18) Uani 1 1 d U
H20 H 1.0917 0.6059 0.1427 0.100 Uiso 1 1 calc R
C23 C 0.8058(16) 0.8554(10) 0.0780(8) 0.100(2) Uani 1 1 d U
C32 C 0.5730(14) 0.4411(9) 0.1343(7) 0.107(2) Uani 1 1 d U
H32A H 0.6412 0.4760 0.0908 0.161 Uiso 1 1 calc R
H32B H 0.4374 0.4013 0.0962 0.161 Uiso 1 1 calc R
H32C H 0.6456 0.3794 0.1606 0.161 Uiso 1 1 calc R
C35 C 0.6978(18) 0.9623(12) 0.0583(9) 0.123(3) Uani 1 1 d U
H35A H 0.7029 0.9771 -0.0068 0.185 Uiso 1 1 calc R
H35B H 0.7621 1.0373 0.1102 0.185 Uiso 1 1 calc R
H35C H 0.5588 0.9417 0.0587 0.185 Uiso 1 1 calc R
O1 O 0.2577(13) 0.1014(8) 0.2139(7) 0.110(2) Uani 1 1 d D
N3 N 0.8953(10) 0.5969(8) 0.7506(5) 0.079(2) Uani 1 1 d .
N6 N 0.9404(11) 0.1270(7) 0.3409(6) 0.088(2) Uani 1 1 d .
H1B H 0.318(18) 0.142(11) 0.183(9) 0.12(5) Uiso 1 1 d D
H1A H 0.35(2) 0.158(12) 0.252(12) 0.25(10) Uiso 1 1 d 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
N6 N5 N4 177.0(7) . .
N4 Cd1 N1 99.1(2) . 2_666
N4 Cd1 N7 92.1(2) . .
N1 Cd1 N7 103.56(17) 2_666 .
N4 Cd1 N1 177.22(16) . .
N1 Cd1 N1 79.70(18) 2_666 .
N7 Cd1 N1 90.68(17) . .
N4 Cd1 N9 90.38(19) . .
N1 Cd1 N9 86.36(17) 2_666 .
N7 Cd1 N9 169.26(16) . .
N1 Cd1 N9 87.03(16) . .
N4 Cd1 N10 96.2(2) . .
N1 Cd1 N10 150.83(17) 2_666 .
N7 Cd1 N10 100.56(16) . .
N1 Cd1 N10 83.87(16) . .
N9 Cd1 N10 68.78(15) . .
N2 N1 Cd1 130.8(4) . 2_666
N2 N1 Cd1 121.7(4) . .
Cd1 N1 Cd1 100.30(18) 2_666 .
N1 N2 N3 178.1(7) . .
N5 N4 Cd1 117.5(5) . .
C36 N7 N10 107.0(5) . 2_766
C36 N7 Cd1 129.6(4) . .
N10 N7 Cd1 123.1(3) 2_766 .
N7 C36 N8 109.9(5) . .
N7 C36 C31 125.3(6) . .
N8 C36 C31 124.8(5) . .
C32 C31 C36 112.5(7) . .
C32 C31 H31A 109.1 . .
C36 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C36 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C30 N10 N7 107.4(4) . 2_766
C30 N10 Cd1 113.4(3) . .
N7 N10 Cd1 133.8(3) 2_766 .
C4 N9 C3 118.3(5) . .
C4 N9 Cd1 122.9(4) . .
C3 N9 Cd1 118.5(3) . .
C36 N8 C30 106.3(5) . 2_766
C36 N8 C7 125.9(5) . .
C30 N8 C7 127.3(5) 2_766 .
N10 C30 N8 109.4(5) . 2_766
N10 C30 C3 122.7(5) . .
N8 C30 C3 127.9(5) 2_766 .
N9 C3 C14 122.6(5) . .
N9 C3 C30 113.7(4) . .
C14 C3 C30 123.8(5) . .
N9 C4 C16 122.6(6) . .
N9 C4 H4 118.7 . .
C16 C4 H4 118.7 . .
C13 C7 C20 121.8(7) . .
C13 C7 N8 120.1(8) . .
C20 C7 N8 118.1(7) . .
C16 C8 C14 119.7(6) . .
C16 C8 H8 120.2 . .
C14 C8 H8 120.2 . .
C18 C12 C23 121.2(9) . .
C18 C12 H12 119.4 . .
C23 C12 H12 119.4 . .
C7 C13 C23 117.1(9) . .
C7 C13 H13 121.5 . .
C23 C13 H13 121.5 . .
C8 C14 C3 117.4(6) . .
C8 C14 H14 121.3 . .
C3 C14 H14 121.3 . .
C8 C16 C4 119.4(6) . .
C8 C16 H16 120.3 . .
C4 C16 H16 120.3 . .
C12 C18 C20 121.0(11) . .
C12 C18 H18 119.5 . .
C20 C18 H18 119.5 . .
C7 C20 C18 119.5(9) . .
C7 C20 H20 120.3 . .
C18 C20 H20 120.3 . .
C12 C23 C13 119.4(9) . .
C12 C23 C35 123.3(9) . .
C13 C23 C35 117.2(11) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C23 C35 H35A 109.5 . .
C23 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C23 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
H1A O1 H1B 68(10) . .
H1A O1 H1A 0(10) . .
H1B O1 H1A 68(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 N6 1.184(9) .
N5 N4 1.201(9) .
Cd1 N4 2.264(6) .
Cd1 N1 2.333(5) 2_666
Cd1 N7 2.366(5) .
Cd1 N1 2.383(5) .
Cd1 N9 2.424(4) .
Cd1 N10 2.432(4) .
N1 N2 1.158(7) .
N1 Cd1 2.333(5) 2_666
N2 N3 1.158(8) .
N7 C36 1.322(8) .
N7 N10 1.387(6) 2_766
C36 N8 1.347(8) .
C36 C31 1.499(9) .
C31 C32 1.519(13) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
N10 C30 1.316(7) .
N10 N7 1.387(6) 2_766
N9 C4 1.333(7) .
N9 C3 1.339(7) .
N8 C30 1.361(7) 2_766
N8 C7 1.450(8) .
C30 N8 1.361(7) 2_766
C30 C3 1.463(7) .
C3 C14 1.387(8) .
C4 C16 1.369(9) .
C4 H4 0.9300 .
C7 C13 1.340(11) .
C7 C20 1.384(12) .
C8 C16 1.355(9) .
C8 C14 1.395(9) .
C8 H8 0.9300 .
C12 C18 1.292(13) .
C12 C23 1.391(15) .
C12 H12 0.9300 .
C13 C23 1.451(11) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 H16 0.9300 .
C18 C20 1.395(11) .
C18 H18 0.9300 .
C20 H20 0.9300 .
C23 C35 1.487(14) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
O1 H1A 0.8200(12) .
O1 H1B 0.8201(11) .
O1 H1A 0.8200(12) .
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_4
N4 Cd1 N1 N2 88(4) . .
N1 Cd1 N1 N2 153.3(6) 2_666 .
N7 Cd1 N1 N2 -103.1(5) . .
N9 Cd1 N1 N2 66.4(5) . .
N10 Cd1 N1 N2 -2.5(5) . .
N4 Cd1 N1 Cd1 -65(4) . 2_666
N1 Cd1 N1 Cd1 0.0 2_666 2_666
N7 Cd1 N1 Cd1 103.66(18) . 2_666
N9 Cd1 N1 Cd1 -86.83(18) . 2_666
N10 Cd1 N1 Cd1 -155.79(19) . 2_666
Cd1 N1 N2 N3 134(20) 2_666 .
Cd1 N1 N2 N3 -10(20) . .
N6 N5 N4 Cd1 155(15) . .
N1 Cd1 N4 N5 -158.7(5) 2_666 .
N7 Cd1 N4 N5 97.2(5) . .
N1 Cd1 N4 N5 -94(4) . .
N9 Cd1 N4 N5 -72.3(5) . .
N10 Cd1 N4 N5 -3.6(5) . .
N4 Cd1 N7 C36 60.5(6) . .
N1 Cd1 N7 C36 -39.3(6) 2_666 .
N1 Cd1 N7 C36 -118.9(6) . .
N9 Cd1 N7 C36 163.5(8) . .
N10 Cd1 N7 C36 157.2(6) . .
N4 Cd1 N7 N10 -112.3(4) . 2_766
N1 Cd1 N7 N10 147.9(4) 2_666 2_766
N1 Cd1 N7 N10 68.3(4) . 2_766
N9 Cd1 N7 N10 -9.3(11) . 2_766
N10 Cd1 N7 N10 -15.6(5) . 2_766
N10 N7 C36 N8 0.6(8) 2_766 .
Cd1 N7 C36 N8 -173.1(4) . .
N10 N7 C36 C31 179.2(7) 2_766 .
Cd1 N7 C36 C31 5.5(11) . .
N7 C36 C31 C32 -99.7(9) . .
N8 C36 C31 C32 78.7(10) . .
N4 Cd1 N10 C30 -98.4(4) . .
N1 Cd1 N10 C30 22.9(6) 2_666 .
N7 Cd1 N10 C30 168.3(4) . .
N1 Cd1 N10 C30 78.8(4) . .
N9 Cd1 N10 C30 -10.4(4) . .
N4 Cd1 N10 N7 111.5(5) . 2_766
N1 Cd1 N10 N7 -127.2(5) 2_666 2_766
N7 Cd1 N10 N7 18.2(6) . 2_766
N1 Cd1 N10 N7 -71.4(5) . 2_766
N9 Cd1 N10 N7 -160.5(5) . 2_766
N4 Cd1 N9 C4 -76.7(5) . .
N1 Cd1 N9 C4 22.4(5) 2_666 .
N7 Cd1 N9 C4 -179.8(8) . .
N1 Cd1 N9 C4 102.3(5) . .
N10 Cd1 N9 C4 -173.2(5) . .
N4 Cd1 N9 C3 97.2(5) . .
N1 Cd1 N9 C3 -163.7(5) 2_666 .
N7 Cd1 N9 C3 -5.9(11) . .
N1 Cd1 N9 C3 -83.8(4) . .
N10 Cd1 N9 C3 0.8(4) . .
N7 C36 N8 C30 0.2(8) . 2_766
C31 C36 N8 C30 -178.3(7) . 2_766
N7 C36 N8 C7 172.6(7) . .
C31 C36 N8 C7 -6.0(13) . .
N7 N10 C30 N8 -1.5(6) 2_766 2_766
Cd1 N10 C30 N8 -159.4(4) . 2_766
N7 N10 C30 C3 178.0(5) 2_766 .
Cd1 N10 C30 C3 20.1(7) . .
C4 N9 C3 C14 2.8(9) . .
Cd1 N9 C3 C14 -171.4(5) . .
C4 N9 C3 C30 -177.8(5) . .
Cd1 N9 C3 C30 8.0(7) . .
N10 C30 C3 N9 -19.6(9) . .
N8 C30 C3 N9 159.8(6) 2_766 .
N10 C30 C3 C14 159.8(6) . .
N8 C30 C3 C14 -20.8(10) 2_766 .
C3 N9 C4 C16 -0.8(10) . .
Cd1 N9 C4 C16 173.2(5) . .
C36 N8 C7 C13 80.6(10) . .
C30 N8 C7 C13 -108.7(8) 2_766 .
C36 N8 C7 C20 -101.2(9) . .
C30 N8 C7 C20 69.6(10) 2_766 .
C20 C7 C13 C23 2.8(12) . .
N8 C7 C13 C23 -179.1(7) . .
C16 C8 C14 C3 1.5(11) . .
N9 C3 C14 C8 -3.2(10) . .
C30 C3 C14 C8 177.5(6) . .
C14 C8 C16 C4 0.4(11) . .
N9 C4 C16 C8 -0.9(11) . .
C23 C12 C18 C20 0.4(16) . .
C13 C7 C20 C18 -2.2(12) . .
N8 C7 C20 C18 179.6(7) . .
C12 C18 C20 C7 0.4(14) . .
C18 C12 C23 C13 0.3(15) . .
C18 C12 C23 C35 176.1(10) . .
C7 C13 C23 C12 -1.9(13) . .
C7 C13 C23 C35 -178.0(9) . .
