#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210828.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_7210828
loop_
_publ_author_name
'Yang, Meng'
'OuYang, Zhen-Jie'
'Chen, Wen-Bin'
'Zhou, Rong-Fu'
'Li, Nan'
'Dong, Wen'
_publ_section_title
;
 Structures of six photochromic 3d complexes containing
 3,3′-azobis-1,2,4-triazole ligand
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8529
_journal_paper_doi               10.1039/c3ce40736e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H22 Cd N12 O2'
_chemical_formula_weight         430.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.92830(10)
_cell_length_b                   13.3730(2)
_cell_length_c                   15.2752(2)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.610
_cell_measurement_theta_min      2.63
_cell_volume                     1582.48(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24570
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.41
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0326
_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)+(0.0400P)²+4.0201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                3241
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40736e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7210828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.51210(3) 0.352748(15) 0.283853(15) 0.03337(9) Uani 1 1 d .
N1 N 0.5222(3) 0.52736(16) 0.33859(15) 0.0304(4) Uani 1 1 d U
N2 N 0.5139(3) 0.68538(18) 0.31015(16) 0.0332(4) Uani 1 1 d U
N3 N 0.4995(4) 0.67783(18) 0.39506(16) 0.0355(6) Uani 1 1 d .
N4 N 0.4911(3) 0.54611(17) 0.49529(16) 0.0321(5) Uani 1 1 d .
N5 N 0.2339(3) 0.33598(18) 0.30270(18) 0.0342(5) Uani 1 1 d .
H5C H 0.1871 0.3967 0.3064 0.041 Uiso 1 1 d R
H5D H 0.1699 0.3037 0.2554 0.041 Uiso 1 1 d R
N6 N 0.5436(3) 0.24240(19) 0.40312(16) 0.0364(6) Uani 1 1 d .
H6A H 0.6195 0.1939 0.3977 0.044 Uiso 1 1 d R
H6B H 0.5821 0.2747 0.4552 0.044 Uiso 1 1 d R
N7 N 0.4835(3) 0.41939(19) 0.14085(16) 0.0350(5) Uani 1 1 d .
H7A H 0.4020 0.3858 0.1019 0.042 Uiso 1 1 d R
H7B H 0.4518 0.4840 0.1406 0.042 Uiso 1 1 d R
N8 N 0.7939(3) 0.36863(18) 0.26934(19) 0.0357(6) Uani 1 1 d .
H8A H 0.8588 0.3945 0.3198 0.043 Uiso 1 1 d R
H8B H 0.8370 0.3083 0.2598 0.043 Uiso 1 1 d R
C1 C 0.5264(4) 0.59639(19) 0.27614(17) 0.0289(4) Uani 1 1 d U
H1 H 0.5366 0.5835 0.2177 0.035 Uiso 1 1 calc R
C2 C 0.5055(4) 0.58014(19) 0.41013(18) 0.0281(5) Uani 1 1 d .
C3 C 0.2347(4) 0.2790(2) 0.3854(2) 0.0393(7) Uani 1 1 d .
H3A H 0.1228 0.2478 0.3814 0.047 Uiso 1 1 calc R
H3B H 0.2542 0.3244 0.4361 0.047 Uiso 1 1 calc R
C4 C 0.3728(5) 0.1996(2) 0.4006(2) 0.0402(7) Uani 1 1 d .
H4A H 0.3732 0.1657 0.4568 0.048 Uiso 1 1 calc R
H4B H 0.3470 0.1505 0.3529 0.048 Uiso 1 1 calc R
C5 C 0.6511(4) 0.4104(2) 0.1149(2) 0.0409(7) Uani 1 1 d .
H5A H 0.6545 0.4556 0.0656 0.049 Uiso 1 1 calc R
H5B H 0.6652 0.3427 0.0947 0.049 Uiso 1 1 calc R
C6 C 0.7972(4) 0.4351(2) 0.1931(2) 0.0416(7) Uani 1 1 d .
H6C H 0.9066 0.4278 0.1749 0.050 Uiso 1 1 calc R
H6D H 0.7868 0.5040 0.2110 0.050 Uiso 1 1 calc R
N9 N 0.9923(4) 0.1833(2) 0.0986(2) 0.0477(7) Uani 1 1 d .
N10 N 0.9576(4) 0.1945(2) 0.17967(18) 0.0408(5) Uani 1 1 d U
N11 N 0.9220(4) 0.03696(19) 0.14803(17) 0.0367(5) Uani 1 1 d U
N12 N 0.9965(4) 0.04670(18) 0.00007(18) 0.0384(6) Uani 1 1 d .
C7 C 0.9153(4) 0.1075(2) 0.2083(2) 0.0348(4) Uani 1 1 d U
H7 H 0.8850 0.0967 0.2631 0.042 Uiso 1 1 calc R
C8 C 0.9704(4) 0.0860(2) 0.0817(2) 0.0331(6) Uani 1 1 d .
O1 O 0.0980(4) 0.37426(18) 0.04191(18) 0.0519(6) Uani 1 1 d .
H10 H 0.0237 0.3977 0.0031 0.078 Uiso 1 1 d R
H11 H 0.0696 0.3205 0.0565 0.078 Uiso 1 1 d R
O2 O 0.1526(4) 0.5719(2) 0.11313(17) 0.0539(6) Uani 1 1 d .
H2 H 0.2547 0.5798 0.1283 0.081 Uiso 1 1 d R
H3 H 0.1245 0.5167 0.1014 0.081 Uiso 1 1 d R
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
N5 Cd1 N8 178.33(9) . .
N5 Cd1 N6 77.57(9) . .
N8 Cd1 N6 100.96(9) . .
N5 Cd1 N7 104.53(9) . .
N8 Cd1 N7 77.11(9) . .
N6 Cd1 N7 162.88(9) . .
N5 Cd1 N1 90.73(9) . .
N8 Cd1 N1 89.03(9) . .
N6 Cd1 N1 110.18(8) . .
N7 Cd1 N1 86.87(8) . .
N5 Cd1 N2 91.11(9) . 2_645
N8 Cd1 N2 89.48(8) . 2_645
N6 Cd1 N2 82.57(8) . 2_645
N7 Cd1 N2 80.41(8) . 2_645
N1 Cd1 N2 167.21(8) . 2_645
C2 N1 C1 104.0(2) . .
C2 N1 Cd1 140.87(18) . .
C1 N1 Cd1 114.54(17) . .
C1 N2 N3 110.3(2) . .
C1 N2 Cd1 123.86(18) . 2_655
N3 N2 Cd1 125.53(18) . 2_655
C2 N3 N2 103.7(2) . .
N4 N4 C2 113.5(3) 3_666 .
C3 N5 Cd1 109.22(19) . .
C3 N5 H5C 109.9 . .
Cd1 N5 H5C 109.8 . .
C3 N5 H5D 109.8 . .
Cd1 N5 H5D 109.8 . .
H5C N5 H5D 108.3 . .
C4 N6 Cd1 106.52(18) . .
C4 N6 H6A 110.4 . .
Cd1 N6 H6A 110.4 . .
C4 N6 H6B 110.4 . .
Cd1 N6 H6B 110.4 . .
H6A N6 H6B 108.6 . .
C5 N7 Cd1 107.97(19) . .
C5 N7 H7A 110.1 . .
Cd1 N7 H7A 110.1 . .
C5 N7 H7B 110.2 . .
Cd1 N7 H7B 110.1 . .
H7A N7 H7B 108.4 . .
C6 N8 Cd1 108.27(18) . .
C6 N8 H8A 110.0 . .
Cd1 N8 H8A 110.1 . .
C6 N8 H8B 110.0 . .
Cd1 N8 H8B 110.0 . .
H8A N8 H8B 108.4 . .
N2 C1 N1 109.2(2) . .
N2 C1 H1 125.4 . .
N1 C1 H1 125.4 . .
N3 C2 N1 112.7(2) . .
N3 C2 N4 118.2(2) . .
N1 C2 N4 129.0(2) . .
N5 C3 C4 111.5(2) . .
N5 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
N5 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
N6 C4 C3 111.5(3) . .
N6 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
N6 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
N7 C5 C6 110.7(3) . .
N7 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
N7 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
N8 C6 C5 110.7(3) . .
N8 C6 H6C 109.5 . .
C5 C6 H6C 109.5 . .
N8 C6 H6D 109.5 . .
C5 C6 H6D 109.5 . .
H6C C6 H6D 108.1 . .
C8 N9 N10 104.2(3) . .
C7 N10 N9 109.1(3) . .
C7 N11 C8 103.8(3) . .
N12 N12 C8 112.9(3) 3_755 .
N10 C7 N11 110.4(3) . .
N10 C7 H7 124.8 . .
N11 C7 H7 124.8 . .
N11 C8 N9 112.4(3) . .
N11 C8 N12 127.7(3) . .
N9 C8 N12 119.9(3) . .
H10 O1 H11 110.5 . .
H2 O2 H3 114.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.295(3) .
Cd1 N8 2.301(3) .
Cd1 N6 2.316(2) .
Cd1 N7 2.325(2) .
Cd1 N1 2.476(2) .
Cd1 N2 2.644(2) 2_645
N1 C2 1.331(3) .
N1 C1 1.333(3) .
N2 C1 1.311(4) .
N2 N3 1.330(3) .
N2 Cd1 2.644(2) 2_655
N3 C2 1.326(3) .
N4 N4 1.246(5) 3_666
N4 C2 1.405(4) .
N5 C3 1.474(4) .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 C4 1.463(4) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 C5 1.471(4) .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 C6 1.470(4) .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
C1 H1 0.9300 .
C3 C4 1.508(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.512(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6C 0.9700 .
C6 H6D 0.9700 .
N9 C8 1.330(4) .
N9 N10 1.334(4) .
N10 C7 1.312(4) .
N11 C7 1.326(4) .
N11 C8 1.331(4) .
N12 N12 1.250(5) 3_755
N12 C8 1.408(4) .
C7 H7 0.9300 .
O1 H10 0.8044 .
O1 H11 0.7999 .
O2 H2 0.8004 .
O2 H3 0.7798 .
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
N5 Cd1 N1 C2 58.7(3) .
N8 Cd1 N1 C2 -119.6(3) .
N6 Cd1 N1 C2 -18.3(3) .
N7 Cd1 N1 C2 163.3(3) .
N2 Cd1 N1 C2 157.0(3) 2_645
N5 Cd1 N1 C1 -110.8(2) .
N8 Cd1 N1 C1 70.8(2) .
N6 Cd1 N1 C1 172.2(2) .
N7 Cd1 N1 C1 -6.3(2) .
N2 Cd1 N1 C1 -12.5(5) 2_645
C1 N2 N3 C2 0.5(3) .
Cd1 N2 N3 C2 174.36(19) 2_655
N8 Cd1 N5 C3 -20(3) .
N6 Cd1 N5 C3 8.30(19) .
N7 Cd1 N5 C3 170.82(19) .
N1 Cd1 N5 C3 -102.22(19) .
N2 Cd1 N5 C3 90.44(19) 2_645
N5 Cd1 N6 C4 19.51(18) .
N8 Cd1 N6 C4 -161.30(18) .
N7 Cd1 N6 C4 -79.5(4) .
N1 Cd1 N6 C4 105.67(19) .
N2 Cd1 N6 C4 -73.28(18) 2_645
N5 Cd1 N7 C5 -166.74(18) .
N8 Cd1 N7 C5 13.59(19) .
N6 Cd1 N7 C5 -71.8(4) .
N1 Cd1 N7 C5 103.31(19) .
N2 Cd1 N7 C5 -78.08(19) 2_645
N5 Cd1 N8 C6 -153(3) .
N6 Cd1 N8 C6 178.16(19) .
N7 Cd1 N8 C6 15.55(19) .
N1 Cd1 N8 C6 -71.46(19) .
N2 Cd1 N8 C6 95.83(19) 2_645
N3 N2 C1 N1 -0.6(4) .
Cd1 N2 C1 N1 -174.60(19) 2_655
C2 N1 C1 N2 0.4(3) .
Cd1 N1 C1 N2 173.66(19) .
N2 N3 C2 N1 -0.2(4) .
N2 N3 C2 N4 -179.2(3) .
C1 N1 C2 N3 -0.1(3) .
Cd1 N1 C2 N3 -170.4(2) .
C1 N1 C2 N4 178.8(3) .
Cd1 N1 C2 N4 8.5(5) .
N4 N4 C2 N3 -175.8(3) 3_666
N4 N4 C2 N1 5.4(5) 3_666
Cd1 N5 C3 C4 -35.1(3) .
Cd1 N6 C4 C3 -45.3(3) .
N5 C3 C4 N6 56.4(3) .
Cd1 N7 C5 C6 -40.9(3) .
Cd1 N8 C6 C5 -42.8(3) .
N7 C5 C6 N8 58.4(3) .
C8 N9 N10 C7 -0.7(4) .
N9 N10 C7 N11 0.5(4) .
C8 N11 C7 N10 0.0(4) .
C7 N11 C8 N9 -0.5(4) .
C7 N11 C8 N12 -179.6(3) .
N10 N9 C8 N11 0.7(4) .
N10 N9 C8 N12 179.9(3) .
N12 N12 C8 N11 -13.6(6) 3_755
N12 N12 C8 N9 167.3(4) 3_755
