#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207017.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_7207017
loop_
_publ_author_name
'Zhang, Zhong'
'Lu, Jian-Qi'
'Wu, Di-Feng'
'Chen, Zi-Lu'
'Liang, Fu-Pei'
'Wang, Zhi-Lin'
_publ_section_title
;
 Structural diversity of transition-metal complexes derived from
 N-propionic acid functionalized 1,4,7-triazacyclononane: From enchanting
 cluster motifs to unprecedented homometallic polymeric networks
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1354
_journal_paper_doi               10.1039/c1ce05816a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C9 H20 Cd N3 O3, C H4 O, Cl O4'
_chemical_formula_sum            'C10 H24 Cd Cl N3 O8'
_chemical_formula_weight         462.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.083(3)
_cell_length_b                   8.6672(17)
_cell_length_c                   18.565(2)
_cell_measurement_reflns_used    12790
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.0
_cell_volume                     3388.3(13)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX 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  0.1439
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13825
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.6806
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0929
_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)+(0.0950P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                1991
_reflns_number_total             2965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05816a.txt
_cod_data_source_block           4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3388.3(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0658(5) 0.5459(13) 0.2019(7) 0.032(3) Uani 1 1 d .
H1A H 0.0622 0.5292 0.1481 0.038 Uiso 1 1 calc R
H1B H 0.0232 0.5614 0.1937 0.038 Uiso 1 1 calc R
C2 C 0.0937(6) 0.3983(15) 0.2541(8) 0.048(3) Uani 1 1 d .
H2A H 0.0882 0.4029 0.3025 0.058 Uiso 1 1 calc R
H2B H 0.0709 0.3087 0.2221 0.058 Uiso 1 1 calc R
C3 C 0.2039(6) 0.3534(15) 0.3689(9) 0.056(4) Uani 1 1 d .
H3A H 0.2463 0.3286 0.3787 0.067 Uiso 1 1 calc R
H3B H 0.1879 0.2645 0.3849 0.067 Uiso 1 1 calc R
C4 C 0.2080(7) 0.490(2) 0.4230(8) 0.068(5) Uani 1 1 d .
H4A H 0.1690 0.4954 0.4261 0.081 Uiso 1 1 calc R
H4B H 0.2426 0.4722 0.4783 0.081 Uiso 1 1 calc R
C5 C 0.1737(6) 0.7619(16) 0.3838(8) 0.049(3) Uani 1 1 d .
H5A H 0.1876 0.8591 0.3719 0.059 Uiso 1 1 calc R
H5B H 0.1737 0.7733 0.4358 0.059 Uiso 1 1 calc R
C6 C 0.1056(6) 0.7284(14) 0.3156(8) 0.048(3) Uani 1 1 d .
H6A H 0.0882 0.6451 0.3334 0.057 Uiso 1 1 calc R
H6B H 0.0796 0.8192 0.3074 0.057 Uiso 1 1 calc R
C7 C 0.0743(5) 0.8068(15) 0.1761(8) 0.049(4) Uani 1 1 d .
H7A H 0.0307 0.8209 0.1641 0.059 Uiso 1 1 calc R
H7B H 0.0732 0.7720 0.1258 0.059 Uiso 1 1 calc R
C8 C 0.1068(5) 0.9633(15) 0.1983(9) 0.050(4) Uani 1 1 d .
H8A H 0.0798 1.0345 0.1551 0.060 Uiso 1 1 calc R
H8B H 0.1072 0.9972 0.2483 0.060 Uiso 1 1 calc R
C9 C 0.1733(6) 0.9832(15) 0.2114(8) 0.040(3) Uani 1 1 d .
C10 C 0.0791(8) 0.284(2) 0.0077(11) 0.093(6) Uani 1 1 d .
H10A H 0.0613 0.2016 0.0246 0.139 Uiso 1 1 calc R
H10B H 0.0723 0.2633 -0.0468 0.139 Uiso 1 1 calc R
H10C H 0.0590 0.3794 0.0079 0.139 Uiso 1 1 calc R
Cd1 Cd 0.20507(4) 0.60831(10) 0.25775(5) 0.0353(4) Uani 1 1 d .
Cl1 Cl 0.08357(19) 0.8392(5) 0.9448(2) 0.0611(10) Uani 1 1 d D
N1 N 0.1019(4) 0.6854(12) 0.2364(6) 0.036(2) Uani 1 1 d .
N2 N 0.1627(5) 0.3820(11) 0.2803(6) 0.044(3) Uani 1 1 d .
H2C H 0.1678 0.3037 0.2514 0.053 Uiso 1 1 calc R
N3 N 0.2185(5) 0.6431(12) 0.3924(6) 0.047(3) Uani 1 1 d .
H3C H 0.2587 0.6767 0.4267 0.056 Uiso 1 1 calc R
O1 O 0.2102(4) 0.8687(9) 0.2325(5) 0.043(2) Uani 1 1 d .
O2 O 0.1895(4) 1.1106(9) 0.2004(5) 0.043(2) Uani 1 1 d .
O3 O 0.1785(5) 0.5762(10) 0.1216(5) 0.065(3) Uani 1 1 d .
H3D H 0.1826 0.4797 0.1176 0.098 Uiso 1 1 d R
H3E H 0.1387 0.5934 0.0969 0.098 Uiso 1 1 d R
O4 O 0.1435(5) 0.2938(11) 0.0616(6) 0.073(3) Uani 1 1 d .
H4C H 0.1534 0.2116 0.0901 0.110 Uiso 1 1 d R
O11 O 0.1350(8) 0.852(3) 1.0184(9) 0.209(11) Uani 1 1 d D
O12 O 0.0767(10) 0.6843(11) 0.9325(11) 0.164(8) Uani 1 1 d D
O13 O 0.0887(13) 0.9090(17) 0.8843(11) 0.209(11) Uani 1 1 d D
O14 O 0.0345(8) 0.894(2) 0.9526(14) 0.190(9) Uani 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'
Cl Cl 0.1484 0.1585 '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 C1 C2 115.4(9) . .
N1 C1 H1A 108.4 . .
C2 C1 H1A 108.4 . .
N1 C1 H1B 108.4 . .
C2 C1 H1B 108.4 . .
H1A C1 H1B 107.5 . .
N2 C2 C1 111.0(10) . .
N2 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N2 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N2 C3 C4 113.5(11) . .
N2 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
N2 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
N3 C4 C3 113.7(11) . .
N3 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
N3 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N3 C5 C6 113.4(10) . .
N3 C5 H5A 108.9 . .
C6 C5 H5A 108.9 . .
N3 C5 H5B 108.9 . .
C6 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N1 C6 C5 113.1(10) . .
N1 C6 H6A 108.9 . .
C5 C6 H6A 109.0 . .
N1 C6 H6B 109.0 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
N1 C7 C8 117.3(10) . .
N1 C7 H7A 108.0 . .
C8 C7 H7A 108.0 . .
N1 C7 H7B 108.0 . .
C8 C7 H7B 108.0 . .
H7A C7 H7B 107.2 . .
C9 C8 C7 120.9(11) . .
C9 C8 H8A 107.1 . .
C7 C8 H8A 107.1 . .
C9 C8 H8B 107.1 . .
C7 C8 H8B 107.1 . .
H8A C8 H8B 106.8 . .
O2 C9 O1 122.1(12) . .
O2 C9 C8 118.4(11) . .
O1 C9 C8 119.5(11) . .
O4 C10 H10A 109.5 . .
O4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 Cd1 O3 92.6(3) 4_545 .
O2 Cd1 O1 84.3(3) 4_545 .
O3 Cd1 O1 84.8(3) . .
O2 Cd1 N2 117.3(3) 4_545 .
O3 Cd1 N2 100.5(3) . .
O1 Cd1 N2 157.2(3) . .
O2 Cd1 N3 94.6(3) 4_545 .
O3 Cd1 N3 172.8(3) . .
O1 Cd1 N3 95.5(3) . .
N2 Cd1 N3 76.5(4) . .
O2 Cd1 N1 161.2(3) 4_545 .
O3 Cd1 N1 97.9(3) . .
O1 Cd1 N1 81.3(3) . .
N2 Cd1 N1 76.0(3) . .
N3 Cd1 N1 75.0(3) . .
O11 Cl1 O13 114.1(16) . .
O11 Cl1 O14 106.8(16) . .
O13 Cl1 O14 112.0(12) . .
O11 Cl1 O12 103.3(13) . .
O13 Cl1 O12 111.2(11) . .
O14 Cl1 O12 109.0(12) . .
C7 N1 C1 108.4(9) . .
C7 N1 C6 111.9(10) . .
C1 N1 C6 112.7(9) . .
C7 N1 Cd1 112.2(7) . .
C1 N1 Cd1 101.0(7) . .
C6 N1 Cd1 110.3(7) . .
C3 N2 C2 114.8(10) . .
C3 N2 Cd1 103.0(7) . .
C2 N2 Cd1 112.0(7) . .
C3 N2 H2C 108.9 . .
C2 N2 H2C 108.9 . .
Cd1 N2 H2C 108.9 . .
C5 N3 C4 114.5(11) . .
C5 N3 Cd1 105.1(7) . .
C4 N3 Cd1 108.7(8) . .
C5 N3 H3C 109.4 . .
C4 N3 H3C 109.4 . .
Cd1 N3 H3C 109.4 . .
C9 O1 Cd1 136.9(8) . .
C9 O2 Cd1 109.2(8) . 4
Cd1 O3 H3D 103.4 . .
Cd1 O3 H3E 102.2 . .
H3D O3 H3E 105.9 . .
C10 O4 H4C 106.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.445(14) .
C1 C2 1.548(16) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.495(15) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.472(16) .
C3 C4 1.52(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N3 1.513(19) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N3 1.443(16) .
C5 C6 1.538(17) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N1 1.476(15) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N1 1.442(15) .
C7 C8 1.519(17) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.508(16) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O2 1.221(14) .
C9 O1 1.261(13) .
C10 O4 1.380(17) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
Cd1 O2 2.267(8) 4_545
Cd1 O3 2.304(9) .
Cd1 O1 2.320(8) .
Cd1 N2 2.340(10) .
Cd1 N3 2.379(10) .
Cd1 N1 2.414(9) .
Cl1 O11 1.331(9) .
Cl1 O13 1.332(9) .
Cl1 O14 1.346(9) .
Cl1 O12 1.359(9) .
N2 H2C 0.9100 .
N3 H3C 0.9100 .
O2 Cd1 2.267(8) 4
O3 H3D 0.8502 .
O3 H3E 0.8502 .
O4 H4C 0.8496 .
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
N1 C1 C2 N2 -49.0(14) . .
N2 C3 C4 N3 -46.0(15) . .
N3 C5 C6 N1 -49.7(15) . .
N1 C7 C8 C9 64.4(17) . .
C7 C8 C9 O2 154.6(13) . .
C7 C8 C9 O1 -24.7(19) . .
C8 C7 N1 C1 -177.4(10) . .
C8 C7 N1 C6 57.8(14) . .
C8 C7 N1 Cd1 -66.8(13) . .
C2 C1 N1 C7 172.7(10) . .
C2 C1 N1 C6 -62.9(13) . .
C2 C1 N1 Cd1 54.7(10) . .
C5 C6 N1 C7 -107.7(12) . .
C5 C6 N1 C1 129.9(11) . .
C5 C6 N1 Cd1 17.9(12) . .
O2 Cd1 N1 C7 74.1(13) 4_545 .
O3 Cd1 N1 C7 -49.6(8) . .
O1 Cd1 N1 C7 33.9(8) . .
N2 Cd1 N1 C7 -148.5(9) . .
N3 Cd1 N1 C7 132.0(9) . .
O2 Cd1 N1 C1 -170.7(8) 4_545 .
O3 Cd1 N1 C1 65.6(7) . .
O1 Cd1 N1 C1 149.1(7) . .
N2 Cd1 N1 C1 -33.3(6) . .
N3 Cd1 N1 C1 -112.8(7) . .
O2 Cd1 N1 C6 -51.3(14) 4_545 .
O3 Cd1 N1 C6 -175.0(8) . .
O1 Cd1 N1 C6 -91.5(8) . .
N2 Cd1 N1 C6 86.1(8) . .
N3 Cd1 N1 C6 6.6(8) . .
C4 C3 N2 C2 -67.4(14) . .
C4 C3 N2 Cd1 54.7(11) . .
C1 C2 N2 C3 129.7(11) . .
C1 C2 N2 Cd1 12.6(12) . .
O2 Cd1 N2 C3 53.0(9) 4_545 .
O3 Cd1 N2 C3 151.6(8) . .
O1 Cd1 N2 C3 -106.7(10) . .
N3 Cd1 N2 C3 -35.2(8) . .
N1 Cd1 N2 C3 -112.8(8) . .
O2 Cd1 N2 C2 176.9(7) 4_545 .
O3 Cd1 N2 C2 -84.5(8) . .
O1 Cd1 N2 C2 17.3(14) . .
N3 Cd1 N2 C2 88.7(8) . .
N1 Cd1 N2 C2 11.1(8) . .
C6 C5 N3 C4 -66.9(14) . .
C6 C5 N3 Cd1 52.4(12) . .
C3 C4 N3 C5 127.6(12) . .
C3 C4 N3 Cd1 10.3(13) . .
O2 Cd1 N3 C5 133.6(8) 4_545 .
O1 Cd1 N3 C5 49.0(8) . .
N2 Cd1 N3 C5 -109.4(8) . .
N1 Cd1 N3 C5 -30.5(7) . .
O2 Cd1 N3 C4 -103.3(8) 4_545 .
O1 Cd1 N3 C4 172.1(8) . .
N2 Cd1 N3 C4 13.7(8) . .
N1 Cd1 N3 C4 92.6(8) . .
O2 C9 O1 Cd1 -177.9(8) . .
C8 C9 O1 Cd1 1.4(18) . .
O2 Cd1 O1 C9 -173.4(12) 4_545 .
O3 Cd1 O1 C9 93.5(12) . .
N2 Cd1 O1 C9 -11.4(17) . .
N3 Cd1 O1 C9 -79.3(12) . .
N1 Cd1 O1 C9 -5.4(11) . .
O1 C9 O2 Cd1 -8.6(15) . 4
C8 C9 O2 Cd1 172.2(9) . 4
