#------------------------------------------------------------------------------
#$Date: 2021-06-08 12:44:48 +0300 (Tue, 08 Jun 2021) $
#$Revision: 266266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563231.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_1563231
loop_
_publ_author_name
'Wu, Jing-Yun'
'Yang, Ciao-Wei'
'Chen, Hui-Fang'
'Jao, Yu-Chen'
'Huang, Sheng-Ming'
'Tsai, Chiitang'
'Tseng, Tien-Wen'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Rare configuration of tautomeric benzimidazolecarboxylate ligands in
 cadmium(II) and copper(II) coordination polymers
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1740
_journal_page_last               1748
_journal_paper_doi               10.1016/j.jssc.2011.05.002
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C18 H25 Cd N4 O9.5'
_chemical_formula_weight         561.82
_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_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                108.078(2)
_cell_angle_beta                 102.556(2)
_cell_angle_gamma                99.308(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2301(8)
_cell_length_b                   10.0916(8)
_cell_length_c                   13.0872(11)
_cell_measurement_reflns_used    1416
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.19
_cell_volume                     1096.08(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       '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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13534
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.8576
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0569
_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)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3898
_reflns_number_total             5011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1740.cif
_cod_data_source_block           ic10211
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H25 Cd N4 O9.50'
_cod_database_code               1563231
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.93969(4) -0.01394(4) 0.78459(3) 0.01787(12) Uani 1 1 d . . .
O1 O 0.9834(4) 0.7506(4) 0.7371(3) 0.0285(9) Uani 1 1 d . . .
O2 O 0.8408(5) 0.8059(4) 0.8508(3) 0.0333(9) Uani 1 1 d . . .
O3 O 0.9062(4) -0.0308(4) 0.3179(3) 0.0223(8) Uani 1 1 d . . .
O4 O 0.7173(4) -0.1867(4) 0.1729(3) 0.0371(10) Uani 1 1 d . . .
O5 O 1.1558(5) 0.0414(4) 0.9387(3) 0.0336(9) Uani 1 1 d . . .
H5A H 1.2037 0.0933 0.9057 0.050 Uiso 1 1 d . . .
H5B H 1.1442 0.1025 1.0008 0.050 Uiso 1 1 d . . .
N1 N 0.8839(5) 0.1966(4) 0.8740(3) 0.0198(9) Uani 1 1 d . . .
N2 N 0.7778(5) 0.3539(4) 0.9724(3) 0.0199(9) Uani 1 1 d . . .
H2A H 0.7291 0.3912 1.0207 0.024 Uiso 1 1 calc R . .
N3 N 0.7095(5) -0.0873(4) 0.6523(4) 0.0242(10) Uani 1 1 d . . .
N4 N 0.4567(5) -0.1672(5) 0.5834(4) 0.0346(12) Uani 1 1 d . . .
H4B H 0.3603 -0.1936 0.5817 0.041 Uiso 1 1 calc R . .
C1 C 0.8129(6) 0.2242(5) 0.9506(4) 0.0224(11) Uani 1 1 d . . .
H1A H 0.7880 0.1602 0.9878 0.027 Uiso 1 1 calc R . .
C2 C 0.9006(5) 0.3162(5) 0.8419(4) 0.0175(10) Uani 1 1 d . . .
C3 C 0.9677(6) 0.3455(5) 0.7634(4) 0.0217(11) Uani 1 1 d . . .
H3A H 1.0121 0.2783 0.7199 0.026 Uiso 1 1 calc R . .
C4 C 0.9670(6) 0.4768(5) 0.7514(4) 0.0216(11) Uani 1 1 d . . .
H4A H 1.0140 0.5007 0.6995 0.026 Uiso 1 1 calc R . .
C5 C 0.8991(6) 0.5758(5) 0.8134(4) 0.0201(11) Uani 1 1 d . . .
C6 C 0.8297(5) 0.5464(5) 0.8897(4) 0.0190(10) Uani 1 1 d . . .
H6A H 0.7818 0.6122 0.9307 0.023 Uiso 1 1 calc R . .
C7 C 0.8330(5) 0.4153(5) 0.9041(4) 0.0169(10) Uani 1 1 d . . .
C8 C 0.9079(6) 0.7185(5) 0.7986(4) 0.0226(11) Uani 1 1 d . . .
C9 C 0.5789(6) -0.1195(6) 0.6740(5) 0.0305(13) Uani 1 1 d . . .
H9A H 0.5715 -0.1100 0.7471 0.037 Uiso 1 1 calc R . .
C10 C 0.6701(6) -0.1163(5) 0.5369(4) 0.0242(11) Uani 1 1 d . . .
C11 C 0.7581(6) -0.0985(5) 0.4671(4) 0.0220(11) Uani 1 1 d . . .
H11A H 0.8659 -0.0607 0.4960 0.026 Uiso 1 1 calc R . .
C12 C 0.6865(6) -0.1367(6) 0.3548(4) 0.0255(12) Uani 1 1 d . . .
C13 C 0.5247(6) -0.1920(6) 0.3127(5) 0.0306(13) Uani 1 1 d . . .
H13A H 0.4772 -0.2203 0.2346 0.037 Uiso 1 1 calc R . .
C14 C 0.4360(6) -0.2052(6) 0.3814(5) 0.0344(14) Uani 1 1 d . . .
H14A H 0.3278 -0.2394 0.3530 0.041 Uiso 1 1 calc R . .
C15 C 0.5102(6) -0.1667(6) 0.4950(5) 0.0289(12) Uani 1 1 d . . .
C16 C 0.7739(6) -0.1171(5) 0.2759(4) 0.0239(11) Uani 1 1 d . . .
O6 O 0.6116(4) -0.4818(4) 0.0954(3) 0.0360(10) Uani 1 1 d . . .
H6B H 0.6494 -0.3864 0.1171 0.054 Uiso 1 1 d . . .
H6C H 0.5667 -0.4978 0.1463 0.054 Uiso 1 1 d . . .
O7 O 0.8597(5) 0.2344(5) 0.4616(4) 0.0613(14) Uani 1 1 d . . .
H7A H 0.9039 0.1754 0.4179 0.092 Uiso 1 1 d . . .
H7B H 0.8790 0.3196 0.4520 0.092 Uiso 1 1 d . . .
O8 O 0.6796(7) 0.1921(7) 0.1835(6) 0.104(2) Uani 1 1 d . . .
H8A H 0.6169 0.2509 0.1654 0.156 Uiso 1 1 d . . .
H8B H 0.7791 0.2290 0.1827 0.156 Uiso 1 1 d . . .
O9 O 0.5087(11) 0.0426(13) 0.9588(11) 0.091(4) Uani 0.50 1 d P . .
H9B H 0.4120 0.0516 0.9405 0.137 Uiso 1 1 d . . .
H9C H 0.5597 0.1177 1.0284 0.137 Uiso 1 1 d . . .
O10 O 0.8788(12) 0.5565(10) 0.4876(9) 0.068(3) Uani 0.548(8) 1 d P A 1
H10A H 0.8990 0.4802 0.4926 0.103 Uiso 0.548(8) 1 calc PR A 1
C17 C 0.722(2) 0.5272(16) 0.4259(16) 0.088(6) Uani 0.548(8) 1 d P A 1
H17A H 0.6981 0.6226 0.4479 0.106 Uiso 0.548(8) 1 calc PR A 1
H17B H 0.6660 0.4727 0.4627 0.106 Uiso 0.548(8) 1 calc PR A 1
C18 C 0.6247(15) 0.4500(15) 0.2924(14) 0.044(4) Uani 0.548(8) 1 d P A 1
H18A H 0.5167 0.4507 0.2836 0.066 Uiso 0.548(8) 1 calc PR A 1
H18B H 0.6335 0.3505 0.2645 0.066 Uiso 0.548(8) 1 calc PR A 1
H18C H 0.6662 0.5029 0.2495 0.066 Uiso 0.548(8) 1 calc PR A 1
O10' O 0.473(2) 0.6020(16) 0.7584(12) 0.083(5) Uani 0.452(8) 1 d P A 2
H10' H 0.5454 0.6762 0.7847 0.124 Uiso 0.452(8) 1 calc PR A 2
C17' C 0.456(3) 0.5323(18) 0.6425(15) 0.082(8) Uani 0.452(8) 1 d P A 2
H17C H 0.3811 0.5703 0.6003 0.099 Uiso 0.452(8) 1 calc PR A 2
H17D H 0.4089 0.4289 0.6227 0.099 Uiso 0.452(8) 1 calc PR A 2
C18' C 0.6019(15) 0.5429(13) 0.5970(12) 0.039(4) Uani 0.452(8) 1 d P A 2
H18D H 0.5689 0.5049 0.5148 0.059 Uiso 0.452(8) 1 calc PR A 2
H18E H 0.6678 0.4867 0.6241 0.059 Uiso 0.452(8) 1 calc PR A 2
H18F H 0.6590 0.6437 0.6240 0.059 Uiso 0.452(8) 1 calc PR A 2
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'
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'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 N3 99.71(13) 2_756 .
O3 Cd1 N1 108.03(13) 2_756 .
N3 Cd1 N1 90.86(15) . .
O3 Cd1 O5 89.82(13) 2_756 .
N3 Cd1 O5 169.91(14) . .
N1 Cd1 O5 89.30(13) . .
O3 Cd1 O2 142.03(12) 2_756 1_545
N3 Cd1 O2 86.48(14) . 1_545
N1 Cd1 O2 109.30(13) . 1_545
O5 Cd1 O2 83.94(14) . 1_545
O3 Cd1 O1 87.22(12) 2_756 1_545
N3 Cd1 O1 93.64(14) . 1_545
N1 Cd1 O1 163.14(13) . 1_545
O5 Cd1 O1 83.45(12) . 1_545
O2 Cd1 O1 54.89(12) 1_545 1_545
O3 Cd1 C8 114.39(14) 2_756 1_545
N3 Cd1 C8 90.84(15) . 1_545
N1 Cd1 C8 136.58(15) . 1_545
O5 Cd1 C8 82.14(14) . 1_545
O2 Cd1 C8 27.66(14) 1_545 1_545
O1 Cd1 C8 27.25(13) 1_545 1_545
C8 O1 Cd1 92.1(3) . 1_565
C8 O2 Cd1 91.9(3) . 1_565
C16 O3 Cd1 123.6(3) . 2_756
C1 N1 C2 106.0(4) . .
C1 N1 Cd1 129.1(3) . .
C2 N1 Cd1 124.3(3) . .
C1 N2 C7 106.5(4) . .
C9 N3 C10 104.9(4) . .
C9 N3 Cd1 123.0(4) . .
C10 N3 Cd1 132.0(3) . .
C9 N4 C15 106.8(4) . .
N1 C1 N2 113.2(4) . .
C3 C2 N1 131.0(4) . .
C3 C2 C7 120.9(4) . .
N1 C2 C7 108.1(4) . .
C4 C3 C2 117.0(5) . .
C3 C4 C5 122.0(5) . .
C6 C5 C4 121.3(5) . .
C6 C5 C8 119.8(4) . .
C4 C5 C8 118.9(5) . .
C5 C6 C7 117.0(4) . .
N2 C7 C6 132.1(4) . .
N2 C7 C2 106.2(4) . .
C6 C7 C2 121.7(5) . .
O1 C8 O2 121.1(5) . .
O1 C8 C5 119.8(4) . .
O2 C8 C5 119.1(5) . .
O1 C8 Cd1 60.7(2) . 1_565
O2 C8 Cd1 60.5(3) . 1_565
C5 C8 Cd1 176.1(4) . 1_565
N3 C9 N4 113.7(5) . .
C11 C10 N3 131.5(5) . .
C11 C10 C15 120.7(5) . .
N3 C10 C15 107.7(5) . .
C12 C11 C10 118.6(5) . .
C11 C12 C13 120.2(5) . .
C11 C12 C16 121.2(4) . .
C13 C12 C16 118.6(5) . .
C14 C13 C12 121.8(5) . .
C13 C14 C15 117.4(5) . .
N4 C15 C14 131.9(5) . .
N4 C15 C10 106.8(5) . .
C14 C15 C10 121.2(5) . .
O4 C16 O3 123.2(5) . .
O4 C16 C12 119.6(5) . .
O3 C16 C12 117.2(4) . .
O10 C17 C18 134.5(14) . .
O10' C17' C18' 119.7(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.241(3) 2_756
Cd1 N3 2.271(4) .
Cd1 N1 2.285(4) .
Cd1 O5 2.356(4) .
Cd1 O2 2.382(4) 1_545
Cd1 O1 2.387(3) 1_545
Cd1 C8 2.736(5) 1_545
O1 C8 1.254(6) .
O1 Cd1 2.387(3) 1_565
O2 C8 1.271(6) .
O2 Cd1 2.382(4) 1_565
O3 C16 1.273(6) .
O3 Cd1 2.241(3) 2_756
O4 C16 1.254(6) .
N1 C1 1.298(6) .
N1 C2 1.393(6) .
N2 C1 1.359(6) .
N2 C7 1.372(6) .
N3 C9 1.311(6) .
N3 C10 1.397(7) .
N4 C9 1.341(7) .
N4 C15 1.354(7) .
C2 C3 1.390(7) .
C2 C7 1.403(6) .
C3 C4 1.382(6) .
C4 C5 1.404(7) .
C5 C6 1.377(7) .
C5 C8 1.503(7) .
C6 C7 1.397(6) .
C8 Cd1 2.736(5) 1_565
C10 C11 1.380(7) .
C10 C15 1.403(7) .
C11 C12 1.374(7) .
C12 C13 1.424(7) .
C12 C16 1.481(7) .
C13 C14 1.362(8) .
C14 C15 1.394(8) .
O9 O9 1.59(3) 2_657
O10 C17 1.43(2) .
C17 C18 1.65(2) .
O10' C17' 1.42(2) .
C17' C18' 1.59(3) .
