#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/81/2218162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218162
loop_
_publ_author_name
'Song, Wen-Dong'
'Ji, Li-Li'
'Huang, Xiang-Hu'
_publ_section_title
Aquabis(1H-imidazole-κN³)bis(4-methylbenzoato-κ²O,O')cadmium(II)
_journal_coeditor_code           HY2128
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m714
_journal_page_last               m715
_journal_paper_doi               10.1107/S1600536808011331
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C8 H7 O2)2 (C3 H4 N2)2 (H2 O)]'
_chemical_formula_moiety         'C22 H24 Cd N4 O5'
_chemical_formula_sum            'C22 H24 Cd N4 O5'
_chemical_formula_weight         536.85
_chemical_name_systematic
;
Aquabis(1H-imidazole-κN³)bis(4-methylbenzoato-
κ²O,O')cadmium(II)
;
_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
_cell_angle_alpha                91.3960(10)
_cell_angle_beta                 97.7650(10)
_cell_angle_gamma                98.3040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.13550(10)
_cell_length_b                   12.4338(3)
_cell_length_c                   15.4771(3)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     1156.46(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14653
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.459
_refine_ls_extinction_coef       0.0610(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.2332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                4515
_reflns_number_total             4764
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2128.cif
_cod_data_source_block           I
_cod_database_code               2218162
_cod_database_fobs_code          2218162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9109(3) 0.68747(15) 0.20150(12) 0.0325(4) Uani d . 1 . .
C C2 1.0359(3) 0.79413(16) 0.18052(12) 0.0360(4) Uani d . 1 . .
C C3 1.2641(4) 0.81996(19) 0.20736(15) 0.0462(5) Uani d . 1 . .
H H3 1.3405 0.7705 0.2383 0.055 Uiso calc R 1 . .
C C4 1.3774(5) 0.9190(2) 0.18814(17) 0.0616(7) Uani d . 1 . .
H H4 1.5296 0.9354 0.2065 0.074 Uiso calc R 1 . .
C C5 1.2686(6) 0.9941(2) 0.14216(18) 0.0694(9) Uani d . 1 . .
C C6 1.0429(6) 0.9680(2) 0.11549(17) 0.0636(7) Uani d . 1 . .
H H6 0.9671 1.0177 0.0844 0.076 Uiso calc R 1 . .
C C7 0.9270(4) 0.86914(19) 0.13418(15) 0.0483(5) Uani d . 1 . .
H H7 0.7749 0.8531 0.1154 0.058 Uiso calc R 1 . .
C C8 1.3923(9) 1.1036(3) 0.1231(3) 0.1242(18) Uani d . 1 . .
H H8A 1.4616 1.0964 0.0717 0.186 Uiso calc R 1 . .
H H8B 1.5041 1.1289 0.1717 0.186 Uiso calc R 1 . .
H H8C 1.2895 1.1549 0.1139 0.186 Uiso calc R 1 . .
C C9 0.7907(3) 0.29695(15) 0.32072(12) 0.0339(4) Uani d . 1 . .
C C10 0.8303(3) 0.18454(15) 0.34383(12) 0.0327(4) Uani d . 1 . .
C C11 1.0249(3) 0.14673(16) 0.33053(14) 0.0393(4) Uani d . 1 . .
H H11 1.1366 0.1925 0.3089 0.047 Uiso calc R 1 . .
C C12 1.0542(4) 0.04120(17) 0.34930(15) 0.0422(5) Uani d . 1 . .
H H12 1.1843 0.0165 0.3384 0.051 Uiso calc R 1 . .
C C13 0.8944(4) -0.02866(16) 0.38390(13) 0.0388(4) Uani d . 1 . .
C C14 0.7012(4) 0.01078(17) 0.39875(15) 0.0460(5) Uani d . 1 . .
H H14 0.5927 -0.0338 0.4232 0.055 Uiso calc R 1 . .
C C15 0.6680(4) 0.11496(17) 0.37780(15) 0.0429(5) Uani d . 1 . .
H H15 0.5355 0.1389 0.3865 0.052 Uiso calc R 1 . .
C C16 0.9287(5) -0.14287(18) 0.40544(17) 0.0559(6) Uani d . 1 . .
H H16A 1.0697 -0.1560 0.3905 0.084 Uiso calc R 1 . .
H H16B 0.8119 -0.1935 0.3728 0.084 Uiso calc R 1 . .
H H16C 0.9265 -0.1519 0.4667 0.084 Uiso calc R 1 . .
C C20 0.4871(4) 0.61585(18) 0.41076(14) 0.0424(5) Uani d . 1 . .
H H20 0.3509 0.6207 0.3777 0.051 Uiso calc R 1 . .
C C21 0.5421(4) 0.64415(19) 0.49653(15) 0.0517(6) Uani d . 1 . .
H H21 0.4521 0.6709 0.5332 0.062 Uiso calc R 1 . .
C C22 0.8214(4) 0.58717(17) 0.44726(13) 0.0396(4) Uani d . 1 . .
H H22 0.9619 0.5684 0.4451 0.047 Uiso calc R 1 . .
Cd Cd1 0.68370(2) 0.491827(10) 0.250662(8) 0.02905(7) Uani d . 1 . .
N N1 0.6629(3) 0.57885(13) 0.38005(10) 0.0330(3) Uani d . 1 . .
N N2 0.7550(4) 0.62584(15) 0.51870(12) 0.0487(5) Uani d . 1 . .
H H2 0.8326 0.6372 0.5695 0.058 Uiso calc R 1 . .
O O1 1.0144(2) 0.62012(12) 0.24245(10) 0.0424(3) Uani d . 1 . .
O O2 0.7032(2) 0.66821(12) 0.17868(10) 0.0408(3) Uani d . 1 . .
O O3 0.9568(3) 0.36908(11) 0.31565(10) 0.0420(3) Uani d . 1 . .
O O4 0.5945(3) 0.31678(12) 0.30732(11) 0.0468(4) Uani d . 1 . .
O O1W 0.2938(2) 0.47353(12) 0.22005(10) 0.0395(3) Uani d . 1 . .
H H1W 0.221(4) 0.4298(14) 0.2482(15) 0.059 Uiso d . 1 . .
H H2W 0.228(4) 0.5262(13) 0.2184(17) 0.059 Uiso d . 1 . .
C C17 0.8273(6) 0.3438(4) 0.0917(2) 0.0580(10) Uani d PDU 0.737(4) A 4
H H17 0.9576 0.3315 0.1257 0.070 Uiso calc PR 0.737(4) A 4
C C18 0.7560(6) 0.3045(4) 0.0092(2) 0.0633(11) Uani d PDU 0.737(4) A 4
H H18 0.8312 0.2643 -0.0251 0.076 Uiso calc PR 0.737(4) A 4
C C19 0.508(3) 0.3921(12) 0.0535(6) 0.0420(16) Uani d PDU 0.737(4) A 4
H H19 0.3728 0.4179 0.0538 0.050 Uiso calc PR 0.737(4) A 4
N N3 0.668(2) 0.4081(12) 0.1184(10) 0.0411(13) Uani d PDU 0.737(4) A 4
N N4 0.5551(7) 0.3347(5) -0.0138(5) 0.0450(11) Uani d PDU 0.737(4) A 4
H H4A 0.4719 0.3196 -0.0632 0.054 Uiso calc PR 0.737(4) A 4
C C17' 0.8520(17) 0.4185(11) 0.0683(6) 0.0580(10) Uani d PD 0.263(4) A 2
H H17' 0.9919 0.4571 0.0883 0.070 Uiso calc PR 0.263(4) A 2
C C18' 0.7834(18) 0.3789(12) -0.0139(6) 0.0633(11) Uani d PD 0.263(4) A 2
H H18' 0.8712 0.3675 -0.0568 0.076 Uiso calc PR 0.263(4) A 2
C C19' 0.512(7) 0.379(4) 0.0592(19) 0.0420(16) Uani d PD 0.263(4) A 2
H H19' 0.3690 0.3811 0.0721 0.050 Uiso calc PR 0.263(4) A 2
N N3' 0.690(7) 0.394(4) 0.117(3) 0.0411(13) Uani d PD 0.263(4) A 2
N N4' 0.561(2) 0.3591(18) -0.0207(18) 0.0450(11) Uani d PD 0.263(4) A 2
H H4' 0.4683 0.3381 -0.0670 0.054 Uiso calc PR 0.263(4) 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_publ_flag
O1 C1 O2 121.53(18) ?
O1 C1 C2 119.37(18) ?
O2 C1 C2 119.09(18) ?
C7 C2 C3 118.6(2) ?
C7 C2 C1 120.66(19) ?
C3 C2 C1 120.8(2) ?
C4 C3 C2 120.2(2) ?
C4 C3 H3 119.9 ?
C2 C3 H3 119.9 ?
C5 C4 C3 121.2(3) ?
C5 C4 H4 119.4 ?
C3 C4 H4 119.4 ?
C6 C5 C4 118.4(2) ?
C6 C5 C8 120.6(4) ?
C4 C5 C8 121.0(3) ?
C5 C6 C7 121.1(3) ?
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C2 C7 C6 120.5(2) ?
C2 C7 H7 119.8 ?
C6 C7 H7 119.8 ?
O4 C9 O3 122.22(19) ?
O4 C9 C10 118.90(18) ?
O3 C9 C10 118.88(18) ?
C11 C10 C15 118.59(18) ?
C11 C10 C9 121.38(17) ?
C15 C10 C9 120.02(18) ?
C10 C11 C12 120.31(18) ?
C10 C11 H11 119.8 ?
C12 C11 H11 119.8 ?
C11 C12 C13 121.63(19) ?
C11 C12 H12 119.2 ?
C13 C12 H12 119.2 ?
C12 C13 C14 117.65(19) ?
C12 C13 C16 121.4(2) ?
C14 C13 C16 121.0(2) ?
C15 C14 C13 121.05(19) ?
C15 C14 H14 119.5 ?
C13 C14 H14 119.5 ?
C14 C15 C10 120.7(2) ?
C14 C15 H15 119.6 ?
C10 C15 H15 119.6 ?
C21 C20 N1 109.4(2) ?
C21 C20 H20 125.3 ?
N1 C20 H20 125.3 ?
C20 C21 N2 106.33(19) ?
C20 C21 H21 126.8 ?
N2 C21 H21 126.8 ?
N1 C22 N2 111.4(2) ?
N1 C22 H22 124.3 ?
N2 C22 H22 124.3 ?
N3 Cd1 N1 174.2(3) y
N3 Cd1 O1W 85.9(3) y
N1 Cd1 O1W 88.49(6) y
N3 Cd1 O4 88.0(5) y
N1 Cd1 O4 92.50(6) y
O1W Cd1 O4 81.32(5) y
N3 Cd1 O1 96.7(5) y
N1 Cd1 O1 86.88(5) y
O1W Cd1 O1 141.36(5) y
O4 Cd1 O1 137.19(5) y
N3 Cd1 O2 88.6(4) y
N1 Cd1 O2 89.81(5) y
O1W Cd1 O2 88.32(5) y
O4 Cd1 O2 169.31(5) y
O1 Cd1 O2 53.35(5) y
N3 Cd1 O3 89.8(3) y
N1 Cd1 O3 95.21(5) y
O1W Cd1 O3 134.30(5) y
O4 Cd1 O3 53.05(5) y
O1 Cd1 O3 84.34(5) y
O2 Cd1 O3 137.09(4) y
C22 N1 C20 105.43(17) ?
C22 N1 Cd1 123.23(14) ?
C20 N1 Cd1 130.55(14) ?
C22 N2 C21 107.39(19) ?
C22 N2 H2 126.3 ?
C21 N2 H2 126.3 ?
C1 O1 Cd1 94.15(12) ?
C1 O2 Cd1 90.92(12) ?
C9 O3 Cd1 87.86(12) ?
C9 O4 Cd1 95.91(13) ?
Cd1 O1W H1W 117.5(18) ?
Cd1 O1W H2W 121.9(18) ?
H1W O1W H2W 103.8(15) ?
C18 C17 N3 108.7(6) ?
C18 C17 H17 125.6 ?
N3 C17 H17 125.6 ?
C17 C18 N4 106.7(5) ?
C17 C18 H18 126.6 ?
N4 C18 H18 126.6 ?
N3 C19 N4 113.3(12) ?
N3 C19 H19 123.3 ?
N4 C19 H19 123.3 ?
C19 N3 C17 102.8(11) ?
C19 N3 Cd1 130.1(8) ?
C17 N3 Cd1 126.5(8) ?
C19 N4 C18 108.0(9) ?
C19 N4 H4A 126.0 ?
C18 N4 H4A 126.0 ?
N3' C17' C18' 110(2) ?
N3' C17' H17' 125.1 ?
C18' C17' H17' 125.1 ?
C17' C18' N4' 105.1(14) ?
C17' C18' H18' 127.5 ?
N4' C18' H18' 127.5 ?
N3' C19' N4' 111(4) ?
N3' C19' H19' 124.3 ?
N4' C19' H19' 124.3 ?
C19' N3' C17' 103(4) ?
C19' N4' C18' 106(3) ?
C19' N4' H4' 127.1 ?
C18' N4' H4' 127.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.256(2) ?
C1 O2 1.262(3) ?
C1 C2 1.499(3) ?
C2 C7 1.383(3) ?
C2 C3 1.393(3) ?
C3 C4 1.384(3) ?
C3 H3 0.9300 ?
C4 C5 1.381(5) ?
C4 H4 0.9300 ?
C5 C6 1.379(5) ?
C5 C8 1.516(4) ?
C6 C7 1.386(3) ?
C6 H6 0.9300 ?
C7 H7 0.9300 ?
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
C9 O4 1.254(3) ?
C9 O3 1.269(2) ?
C9 C10 1.496(3) ?
C10 C11 1.383(3) ?
C10 C15 1.390(3) ?
C11 C12 1.382(3) ?
C11 H11 0.9300 ?
C12 C13 1.386(3) ?
C12 H12 0.9300 ?
C13 C14 1.391(3) ?
C13 C16 1.504(3) ?
C14 C15 1.380(3) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C20 C21 1.350(3) ?
C20 N1 1.369(3) ?
C20 H20 0.9300 ?
C21 N2 1.358(3) ?
C21 H21 0.9300 ?
C22 N1 1.315(3) ?
C22 N2 1.331(3) ?
C22 H22 0.9300 ?
Cd1 N3 2.257(13) y
Cd1 N1 2.2805(15) y
Cd1 O1W 2.3514(13) y
Cd1 O4 2.3842(16) y
Cd1 O1 2.4128(14) y
Cd1 O2 2.4788(15) y
Cd1 O3 2.5507(16) y
N2 H2 0.8600 ?
O1W H1W 0.82(2) ?
O1W H2W 0.82(2) ?
C17 C18 1.347(4) ?
C17 N3 1.444(10) ?
C17 H17 0.9300 ?
C18 N4 1.345(5) ?
C18 H18 0.9300 ?
C19 N3 1.298(4) ?
C19 N4 1.337(6) ?
C19 H19 0.9300 ?
N4 H4A 0.8600 ?
C17' N3' 1.33(5) ?
C17' C18' 1.343(8) ?
C17' H17' 0.9300 ?
C18' N4' 1.343(9) ?
C18' H18' 0.9300 ?
C19' N3' 1.300(9) ?
C19' N4' 1.337(10) ?
C19' H19' 0.9300 ?
N4' H4' 0.8600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W O3 1_455 0.82(2) 2.104(14) 2.881(2) 157(2) y
O1W H2W O1 1_455 0.82(2) 1.943(13) 2.723(2) 160(2) y
N2 H2 O3 2_766 0.86 2.06 2.905(3) 167 y
N4 H4A O2 2_665 0.86 1.98 2.813(8) 163 y
