#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/36/2213634.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_2213634
loop_
_publ_author_name
'Xian-Xia Guo'
'Jian-Bin Yan'
'Wen-Dong Song'
_publ_section_title
;Bis(μ-4-chlorobenzoato)bis[(4-chlorobenzoato)bis(1H-imidazole-κN³)cadmium(II)]
 dihydrate
;
_journal_coeditor_code           ZL2013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1305
_journal_page_last               m1306
_journal_paper_doi               10.1107/S1600536807016224
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 (C7 H4 Cl O2)4 (C3 H4 N2)4], 2H2 O'
_chemical_formula_moiety         'C40 H32 Cd2 Cl4 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C40 H36 Cd2 Cl4 N8 O10'
_chemical_formula_weight         1155.37
_chemical_name_systematic
;
Bis(μ-4-chlorobenzoato)bis[(4-chlorobenzoato)bis(1H-imidazole-
\kN³)cadmium(II)] dihydrate
;
_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                106.8620(10)
_cell_angle_beta                 99.3630(10)
_cell_angle_gamma                96.8400(10)
_cell_formula_units_Z            1
_cell_length_a                   9.74680(10)
_cell_length_b                   10.39970(10)
_cell_length_c                   12.34240(10)
_cell_measurement_reflns_used    7500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.66
_cell_volume                     1162.87(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9372
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0348P)²+0.3021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4500
_reflns_number_total             5392
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        1162.870(19)
_cod_database_code               2213634
_cod_database_fobs_code          2213634
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
O O5A 0.1480(8) 0.5478(7) 0.5065(6) 0.0916(19) Uani d PDU 0.50 . .
H H5A 0.150(8) 0.522(3) 0.5668(17) 0.110 Uiso d PD 0.50 . .
H H5B 0.173(8) 0.6341(13) 0.534(3) 0.110 Uiso d PD 0.50 . .
O O5B 0.1396(8) 0.5423(7) 0.4559(7) 0.0916(19) Uani d PDU 0.50 . .
H H5C 0.149(4) 0.6277(14) 0.469(7) 0.110 Uiso d PD 0.50 . .
H H5D 0.0517(15) 0.512(3) 0.437(7) 0.110 Uiso d PD 0.50 . .
C C1 0.6595(3) 0.2089(2) 0.6653(2) 0.0387(5) Uani d . 1 . .
C C2 0.6679(3) 0.2823(2) 0.7909(2) 0.0400(6) Uani d . 1 . .
C C3 0.7770(3) 0.3898(3) 0.8517(2) 0.0523(7) Uani d . 1 . .
H H3A 0.8445 0.4179 0.8141 0.063 Uiso calc R 1 . .
C C4 0.7861(4) 0.4558(3) 0.9683(2) 0.0627(9) Uani d . 1 . .
H H4A 0.8599 0.5276 1.0093 0.075 Uiso calc R 1 . .
C C5 0.6854(4) 0.4143(3) 1.0226(2) 0.0615(8) Uani d . 1 . .
C C6 0.5759(4) 0.3090(3) 0.9639(2) 0.0629(8) Uani d . 1 . .
H H6 0.5080 0.2821 1.0017 0.075 Uiso calc R 1 . .
C C7 0.5679(3) 0.2432(3) 0.8479(2) 0.0532(7) Uani d . 1 . .
H H7 0.4939 0.1714 0.8076 0.064 Uiso calc R 1 . .
C C8 0.7588(3) 0.1222(3) 0.2471(2) 0.0437(6) Uani d . 1 . .
C C9 0.8245(3) 0.1342(3) 0.1478(2) 0.0431(6) Uani d . 1 . .
C C10 0.9519(3) 0.2195(3) 0.1670(2) 0.0552(7) Uani d . 1 . .
H H10 0.9965 0.2718 0.2421 0.066 Uiso calc R 1 . .
C C11 1.0138(4) 0.2278(3) 0.0753(3) 0.0629(8) Uani d . 1 . .
H H11 1.1003 0.2843 0.0883 0.075 Uiso calc R 1 . .
C C12 0.9448(3) 0.1506(3) -0.0357(2) 0.0549(7) Uani d . 1 . .
C C13 0.8191(3) 0.0658(3) -0.0569(2) 0.0576(8) Uani d . 1 . .
H H13 0.7743 0.0144 -0.1322 0.069 Uiso calc R 1 . .
C C14 0.7590(3) 0.0575(3) 0.0358(2) 0.0543(7) Uani d . 1 . .
H H14 0.6733 -0.0005 0.0223 0.065 Uiso calc R 1 . .
C C15 0.7946(3) -0.1714(3) 0.3610(2) 0.0481(7) Uani d D 1 . .
H H15 0.7494 -0.1990 0.2835 0.058 Uiso calc R 1 . .
C C16 0.8948(3) -0.2303(3) 0.4065(3) 0.0539(7) Uani d . 1 . .
H H16 0.9314 -0.3047 0.3672 0.065 Uiso calc R 1 . .
C C17 0.8552(3) -0.0607(3) 0.5419(2) 0.0457(6) Uani d D 1 . .
H H17 0.8617 0.0024 0.6143 0.055 Uiso calc R 1 . .
N N2A 0.4960(7) 0.2455(6) 0.4035(6) 0.0454(8) Uani d PDU 0.50 A 1
C C18A 0.4180(9) 0.3048(8) 0.4730(7) 0.0555(9) Uani d PDU 0.50 A 1
H H18A 0.4107 0.2876 0.5419 0.061(18) Uiso calc PR 0.50 A 1
N N4A 0.3501(8) 0.3918(7) 0.4354(6) 0.0585(11) Uani d PDU 0.50 A 1
H H4B 0.2948 0.4414 0.4686 0.070 Uiso calc PR 0.50 A 1
C C19A 0.3867(11) 0.3854(11) 0.3339(8) 0.0812(16) Uani d PDU 0.50 A 1
H H19A 0.3531 0.4330 0.2849 0.097 Uiso calc PR 0.50 A 1
C C20A 0.4792(10) 0.2998(8) 0.3137(6) 0.0687(14) Uani d PDU 0.50 A 1
H H20A 0.5236 0.2806 0.2510 0.082 Uiso calc PR 0.50 A 1
N N2B 0.4733(7) 0.2211(7) 0.3869(6) 0.0454(8) Uani d PD 0.50 A 2
C C18B 0.4021(9) 0.2941(9) 0.4556(7) 0.0555(9) Uani d PD 0.50 A 2
H H18B 0.3984 0.2916 0.5298 0.067 Uiso calc PR 0.50 A 2
N N4B 0.3359(9) 0.3724(8) 0.4044(6) 0.0585(11) Uani d PD 0.50 A 2
H H4C 0.2791 0.4238 0.4328 0.070 Uiso calc PR 0.50 A 2
C C19B 0.3710(12) 0.3589(11) 0.3024(8) 0.0812(16) Uani d PD 0.50 A 2
H H19B 0.3458 0.4067 0.2514 0.097 Uiso calc PR 0.50 A 2
C C20B 0.4506(10) 0.2612(9) 0.2896(7) 0.0687(14) Uani d PD 0.50 A 2
H H20B 0.4858 0.2253 0.2237 0.082 Uiso calc PR 0.50 A 2
Cd Cd1 0.626073(19) 0.085390(18) 0.425047(14) 0.03928(6) Uani d . 1 . .
Cl Cl1 0.69914(15) 0.49427(11) 1.16945(7) 0.1012(4) Uani d . 1 . .
Cl Cl2 1.02250(10) 0.16260(9) -0.15082(7) 0.0746(2) Uani d . 1 . .
N N1 0.7692(2) -0.0639(2) 0.44682(17) 0.0401(5) Uani d . 1 A .
N N3 0.9319(2) -0.1599(2) 0.52090(19) 0.0489(5) Uani d . 1 . .
H H3B 0.9938 -0.1761 0.5711 0.059 Uiso calc R 1 . .
O O1 0.7451(2) 0.25174(19) 0.61312(15) 0.0546(5) Uani d . 1 A .
O O2 0.56444(19) 0.10523(19) 0.61424(14) 0.0494(5) Uani d . 1 . .
O O3 0.82065(19) 0.19455(19) 0.34830(14) 0.0477(4) Uani d . 1 A .
O O4 0.6460(2) 0.0404(2) 0.22683(16) 0.0581(5) Uani d . 1 A .
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'
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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
H5A O5A H5B . . 104.1(16)
H5C O5B H5D . . 106.3(16)
O1 C1 O2 . . 121.4(2)
O1 C1 C2 . . 119.8(2)
O2 C1 C2 . . 118.8(2)
C7 C2 C3 . . 119.0(2)
C7 C2 C1 . . 120.7(2)
C3 C2 C1 . . 120.3(2)
C2 C3 C4 . . 120.3(3)
C2 C3 H3A . . 119.9
C4 C3 H3A . . 119.9
C5 C4 C3 . . 119.4(3)
C5 C4 H4A . . 120.3
C3 C4 H4A . . 120.3
C6 C5 C4 . . 121.3(2)
C6 C5 Cl1 . . 119.2(3)
C4 C5 Cl1 . . 119.4(2)
C5 C6 C7 . . 119.0(3)
C5 C6 H6 . . 120.5
C7 C6 H6 . . 120.5
C6 C7 C2 . . 121.1(3)
C6 C7 H7 . . 119.5
C2 C7 H7 . . 119.5
O4 C8 O3 . . 122.4(2)
O4 C8 C9 . . 119.0(2)
O3 C8 C9 . . 118.6(2)
C10 C9 C14 . . 119.1(2)
C10 C9 C8 . . 120.7(2)
C14 C9 C8 . . 120.1(2)
C9 C10 C11 . . 120.6(3)
C9 C10 H10 . . 119.7
C11 C10 H10 . . 119.7
C12 C11 C10 . . 118.8(3)
C12 C11 H11 . . 120.6
C10 C11 H11 . . 120.6
C13 C12 C11 . . 121.8(3)
C13 C12 Cl2 . . 119.7(2)
C11 C12 Cl2 . . 118.6(2)
C12 C13 C14 . . 118.8(3)
C12 C13 H13 . . 120.6
C14 C13 H13 . . 120.6
C9 C14 C13 . . 120.9(3)
C9 C14 H14 . . 119.6
C13 C14 H14 . . 119.6
C16 C15 N1 . . 109.6(2)
C16 C15 H15 . . 125.2
N1 C15 H15 . . 125.2
C15 C16 N3 . . 106.3(2)
C15 C16 H16 . . 126.8
N3 C16 H16 . . 126.8
N1 C17 N3 . . 111.2(2)
N1 C17 H17 . . 124.4
N3 C17 H17 . . 124.4
C18A N2A C20A . . 105.2(7)
C18A N2A Cd1 . . 127.2(6)
C20A N2A Cd1 . . 127.7(5)
N2A C18A N4A . . 113.3(8)
N2A C18A H18A . . 123.3
N4A C18A H18A . . 123.3
C18A N4A C19A . . 104.8(8)
C18A N4A H4B . . 127.6
C19A N4A H4B . . 127.6
N4A C19A C20A . . 109.7(9)
N4A C19A H19A . . 125.2
C20A C19A H19A . . 125.2
C19A C20A N2A . . 107.0(8)
C19A C20A H20A . . 126.5
N2A C20A H20A . . 126.5
C18B N2B C20B . . 104.0(7)
C18B N2B Cd1 . . 129.1(6)
C20B N2B Cd1 . . 126.3(6)
N2B C18B N4B . . 110.6(8)
N2B C18B H18B . . 124.7
N4B C18B H18B . . 124.7
C19B N4B C18B . . 109.5(9)
C19B N4B H4C . . 125.2
C18B N4B H4C . . 125.2
N4B C19B C20B . . 104.7(9)
N4B C19B H19B . . 127.7
C20B C19B H19B . . 127.7
C19B C20B N2B . . 111.0(8)
C19B C20B H20B . . 124.5
N2B C20B H20B . . 124.5
N1 Cd1 N2B . . 174.70(16)
N1 Cd1 N2A . . 175.97(17)
N2B Cd1 N2A . . 7.9(3)
N1 Cd1 O4 . . 90.69(7)
N2B Cd1 O4 . . 85.28(19)
N2A Cd1 O4 . . 88.26(18)
N1 Cd1 O2 . 2_656 85.06(7)
N2B Cd1 O2 . 2_656 91.85(18)
N2A Cd1 O2 . 2_656 98.91(16)
O4 Cd1 O2 . 2_656 94.95(6)
N1 Cd1 O1 . . 91.90(7)
N2B Cd1 O1 . . 93.40(16)
N2A Cd1 O1 . . 86.23(15)
O4 Cd1 O1 . . 136.91(6)
O2 Cd1 O1 2_656 . 128.13(6)
N1 Cd1 O2 . . 91.49(7)
N2B Cd1 O2 . . 91.89(19)
N2A Cd1 O2 . . 90.22(18)
O4 Cd1 O2 . . 169.85(6)
O2 Cd1 O2 2_656 . 75.38(6)
O1 Cd1 O2 . . 52.91(6)
N1 Cd1 O3 . . 85.92(7)
N2B Cd1 O3 . . 94.3(2)
N2A Cd1 O3 . . 90.35(18)
O4 Cd1 O3 . . 52.74(6)
O2 Cd1 O3 2_656 . 146.27(5)
O1 Cd1 O3 . . 84.57(6)
O2 Cd1 O3 . . 137.33(5)
C17 N1 C15 . . 105.2(2)
C17 N1 Cd1 . . 127.54(17)
C15 N1 Cd1 . . 127.05(17)
C17 N3 C16 . . 107.8(2)
C17 N3 H3B . . 126.1
C16 N3 H3B . . 126.1
C1 O1 Cd1 . . 92.99(14)
C1 O2 Cd1 . 2_656 162.86(16)
C1 O2 Cd1 . . 92.46(15)
Cd1 O2 Cd1 2_656 . 104.62(6)
C8 O3 Cd1 . . 88.82(15)
C8 O4 Cd1 . . 95.99(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O5A H5A . 0.858(10)
O5A H5B . 0.851(10)
O5B H5C . 0.846(10)
O5B H5D . 0.845(10)
C1 O1 . 1.250(3)
C1 O2 . 1.264(3)
C1 C2 . 1.500(3)
C2 C7 . 1.381(4)
C2 C3 . 1.384(3)
C3 C4 . 1.386(4)
C3 H3A . 0.9300
C4 C5 . 1.371(5)
C4 H4A . 0.9300
C5 C6 . 1.369(4)
C5 Cl1 . 1.737(3)
C6 C7 . 1.381(4)
C6 H6 . 0.9300
C7 H7 . 0.9300
C8 O4 . 1.248(3)
C8 O3 . 1.262(3)
C8 C9 . 1.501(3)
C9 C10 . 1.380(4)
C9 C14 . 1.381(4)
C10 C11 . 1.385(4)
C10 H10 . 0.9300
C11 C12 . 1.381(4)
C11 H11 . 0.9300
C12 C13 . 1.360(4)
C12 Cl2 . 1.743(3)
C13 C14 . 1.387(4)
C13 H13 . 0.9300
C14 H14 . 0.9300
C15 C16 . 1.345(4)
C15 N1 . 1.377(3)
C15 H15 . 0.9300
C16 N3 . 1.354(4)
C16 H16 . 0.9300
C17 N1 . 1.316(3)
C17 N3 . 1.334(4)
C17 H17 . 0.9300
N2A C18A . 1.308(8)
N2A C20A . 1.378(9)
N2A Cd1 . 2.259(7)
C18A N4A . 1.326(9)
C18A H18A . 0.9300
N4A C19A . 1.343(10)
N4A H4B . 0.8600
C19A C20A . 1.343(10)
C19A H19A . 0.9300
C20A H20A . 0.9300
N2B C18B . 1.311(9)
N2B C20B . 1.375(9)
N2B Cd1 . 2.256(7)
C18B N4B . 1.330(9)
C18B H18B . 0.9300
N4B C19B . 1.330(10)
N4B H4C . 0.8600
C19B C20B . 1.340(11)
C19B H19B . 0.9300
C20B H20B . 0.9300
Cd1 N1 . 2.251(2)
Cd1 O4 . 2.3989(19)
Cd1 O2 2_656 2.4261(18)
Cd1 O1 . 2.4584(17)
Cd1 O2 . 2.4622(17)
Cd1 O3 . 2.5453(19)
N3 H3B . 0.8600
O2 Cd1 2_656 2.4260(18)
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
N4B H4C O5B . 0.86 1.94 2.781(12) 164.9
N4A H4B O5A . 0.86 1.95 2.789(11) 166.5
N3 H3B O3 2_756 0.86 1.98 2.799(3) 159.6
O5B H5D O5A 2_566 0.845(10) 2.25(5) 3.000(7) 148(8)
O5B H5C O1 2_666 0.846(10) 2.11(6) 2.716(9) 128(6)
O5A H5B O3 2_666 0.851(10) 1.93(3) 2.707(7) 151(5)
