#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018157.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_2018157
loop_
_publ_author_name
'Zhou, Shi'
'Li, Chuan-Bi'
'Wang, Qing-Wei'
'Ng, Seik Weng'
_publ_section_title
;
 Poly[aqua[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene-κ²N³:N^3'^](μ₂-5-hydroxybenzene-1,3-dicarboxylato-κ⁴O¹,O^1'^:O³,O^3'^)cadmium(II)],
 a twofold interpenetrated CdSO₄-like metal--organic polymer
;
_journal_coeditor_code           SQ3290
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m224
_journal_page_last               m226
_journal_paper_doi               10.1107/S010827011102083X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H4 O5) (C14 H14 N4) (H2 O)]'
_chemical_formula_moiety         'C22 H20 Cd N4 O6'
_chemical_formula_sum            'C22 H20 Cd N4 O6'
_chemical_formula_weight         548.82
_chemical_name_systematic
;
Poly[aqua[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene-
κ²N³:N^3'^](μ₂-5-hydroxybenzene-1,3-dicarboxylato-
κ⁴O¹,O^1'^:O³,O^3'^]cadmium(II)]
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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
_cell_angle_beta                 113.3540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5800(9)
_cell_length_b                   8.4221(6)
_cell_length_c                   11.6393(9)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.10
_cell_volume                     1042.16(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.386
_refine_ls_abs_structure_details 'Flack (1983), ???? Friedel pairs'
_refine_ls_abs_structure_Flack   -0.013(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3404
_reflns_number_total             3693
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3290.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2018157
_cod_database_fobs_code          2018157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.74827(2) 0.59903(3) 0.92168(2) 0.02739(7) Uani d . 1 1 . .
C C1 0.8351(4) 0.2245(5) 1.0146(4) 0.0371(9) Uani d . 1 1 . .
H H1 0.9061 0.2274 0.9960 0.044 Uiso calc R 1 1 . .
C C2 0.8004(5) 0.0995(5) 1.0672(5) 0.0371(11) Uani d . 1 1 . .
H H2 0.8416 0.0026 1.0906 0.045 Uiso calc R 1 1 . .
C C3 0.6645(4) 0.2929(4) 1.0332(4) 0.0340(9) Uani d . 1 1 . .
H H3 0.5949 0.3505 1.0302 0.041 Uiso calc R 1 1 . .
C C4 0.6212(4) 0.0550(4) 1.1358(4) 0.0359(9) Uani d . 1 1 . .
H H4A 0.6308 -0.0572 1.1230 0.043 Uiso calc R 1 1 . .
H H4B 0.5327 0.0809 1.0932 0.043 Uiso calc R 1 1 . .
C C5 0.6608(4) 0.0849(4) 1.2738(4) 0.0346(9) Uani d . 1 1 . .
C C6 0.7597(5) 0.1817(6) 1.3458(5) 0.0395(12) Uani d . 1 1 . .
H H6 0.8080 0.2308 1.3085 0.047 Uiso calc R 1 1 . .
C C7 0.5911(4) 0.0142(5) 1.3327(4) 0.0417(10) Uani d . 1 1 . .
H H7 0.5248 -0.0524 1.2868 0.050 Uiso calc R 1 1 . .
C C8 0.6178(5) 0.0400(5) 1.4583(4) 0.0451(11) Uani d . 1 1 . .
H H8 0.5701 -0.0102 1.4957 0.054 Uiso calc R 1 1 . .
C C9 0.7152(5) 0.1403(5) 1.5283(4) 0.0348(11) Uani d . 1 1 . .
C C10 0.7887(5) 0.2071(5) 1.4711(4) 0.0425(11) Uani d . 1 1 . .
H H10 0.8577 0.2694 1.5177 0.051 Uiso calc R 1 1 . .
C C11 0.7392(5) 0.1826(5) 1.6620(4) 0.0429(11) Uani d . 1 1 . .
H H11A 0.8283 0.2030 1.7074 0.052 Uiso calc R 1 1 . .
H H11B 0.6943 0.2797 1.6624 0.052 Uiso calc R 1 1 . .
C C12 0.5960(4) 0.0628(5) 1.7552(4) 0.0405(10) Uani d . 1 1 . .
H H12 0.5370 0.1439 1.7365 0.049 Uiso calc R 1 1 . .
C C13 0.5961(4) -0.0752(4) 1.8158(4) 0.0373(9) Uani d . 1 1 . .
H H13 0.5365 -0.1041 1.8469 0.045 Uiso calc R 1 1 . .
C C14 0.7585(4) -0.0810(4) 1.7695(4) 0.0363(9) Uani d . 1 1 . .
H H14 0.8317 -0.1135 1.7614 0.044 Uiso calc R 1 1 . .
C C15 0.4697(4) 0.4802(4) 1.3868(3) 0.0273(8) Uani d . 1 1 . .
C C16 0.5843(4) 0.5526(4) 1.3806(3) 0.0264(8) Uani d . 1 1 . .
C C17 0.5929(4) 0.5792(4) 1.2659(3) 0.0269(8) Uani d . 1 1 . .
H H17 0.5256 0.5546 1.1916 0.032 Uiso calc R 1 1 . .
C C18 0.7039(4) 0.6434(4) 1.2634(4) 0.0274(8) Uani d . 1 1 . .
C C19 0.7169(4) 0.6621(4) 1.1412(4) 0.0300(9) Uani d . 1 1 . .
C C20 0.8022(4) 0.6847(5) 1.3746(4) 0.0282(8) Uani d . 1 1 . .
H H20 0.8751 0.7290 1.3730 0.034 Uiso calc R 1 1 . .
C C21 0.7921(4) 0.6600(4) 1.4888(3) 0.0293(8) Uani d . 1 1 . .
C C22 0.6843(4) 0.5937(4) 1.4904(4) 0.0279(9) Uani d . 1 1 . .
H H22 0.6783 0.5761 1.5667 0.033 Uiso calc R 1 1 . .
N N1 0.7499(3) 0.3462(4) 0.9927(3) 0.0334(8) Uani d . 1 1 . .
N N2 0.6920(3) 0.1456(3) 1.0788(3) 0.0317(8) Uani d . 1 1 . .
N N3 0.7004(4) 0.0586(4) 1.7272(3) 0.0348(9) Uani d . 1 1 . .
N N4 0.6982(3) -0.1657(4) 1.8238(3) 0.0334(8) Uani d . 1 1 . .
O O1 0.8266(3) 0.6877(3) 1.1446(2) 0.0371(7) Uani d . 1 1 . .
O O2 0.6211(3) 0.6472(4) 1.0407(3) 0.0361(7) Uani d . 1 1 . .
O O3 0.4686(3) 0.4481(3) 1.4917(2) 0.0396(7) Uani d . 1 1 . .
O O4 0.3735(3) 0.4533(4) 1.2877(3) 0.0380(7) Uani d . 1 1 . .
O O5 0.8918(3) 0.7014(4) 1.5949(3) 0.0421(7) Uani d D 1 1 . .
H H5 0.896(5) 0.670(6) 1.662(2) 0.063 Uiso d D 1 1 . .
O O1W 0.5537(3) 0.5093(4) 0.7498(3) 0.0542(9) Uani d D 1 1 . .
H HW11 0.486(3) 0.483(7) 0.756(4) 0.081 Uiso d D 1 1 . .
H HW12 0.537(4) 0.511(7) 0.6721(14) 0.081 Uiso d D 1 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Cd1 N1 1_564 . 166.24(13) y
N4 Cd1 O3 1_564 2_564 110.30(11) y
N1 Cd1 O3 . 2_564 82.34(11) y
N4 Cd1 O2 1_564 . 92.80(11) y
N1 Cd1 O2 . . 82.46(11) y
O3 Cd1 O2 2_564 . 130.03(10) y
N4 Cd1 O1W 1_564 . 83.67(12) y
N1 Cd1 O1W . . 83.19(12) y
O3 Cd1 O1W 2_564 . 137.45(11) y
O2 Cd1 O1W . . 87.01(12) y
N4 Cd1 O1 1_564 . 100.22(10) y
N1 Cd1 O1 . . 87.43(11) y
O3 Cd1 O1 2_564 . 78.21(9) y
O2 Cd1 O1 . . 53.80(10) y
O1W Cd1 O1 . . 140.62(11) y
N4 Cd1 O4 1_564 2_564 86.42(11) y
N1 Cd1 O4 . 2_564 97.77(11) y
O3 Cd1 O4 2_564 2_564 52.44(9) y
O2 Cd1 O4 . 2_564 177.49(12) y
O1W Cd1 O4 . 2_564 90.53(11) y
O1 Cd1 O4 . 2_564 128.69(9) y
C2 C1 N1 . . 110.0(4) ?
C2 C1 H1 . . 125.0 ?
N1 C1 H1 . . 125.0 ?
C1 C2 N2 . . 105.8(4) ?
C1 C2 H2 . . 127.1 ?
N2 C2 H2 . . 127.1 ?
N1 C3 N2 . . 111.2(3) ?
N1 C3 H3 . . 124.4 ?
N2 C3 H3 . . 124.4 ?
N2 C4 C5 . . 114.1(3) ?
N2 C4 H4A . . 108.7 ?
C5 C4 H4A . . 108.7 ?
N2 C4 H4B . . 108.7 ?
C5 C4 H4B . . 108.7 ?
H4A C4 H4B . . 107.6 ?
C7 C5 C6 . . 117.3(4) ?
C7 C5 C4 . . 117.7(4) ?
C6 C5 C4 . . 125.0(4) ?
C10 C6 C5 . . 121.9(5) ?
C10 C6 H6 . . 119.1 ?
C5 C6 H6 . . 119.1 ?
C5 C7 C8 . . 121.7(4) ?
C5 C7 H7 . . 119.2 ?
C8 C7 H7 . . 119.2 ?
C7 C8 C9 . . 120.3(4) ?
C7 C8 H8 . . 119.9 ?
C9 C8 H8 . . 119.9 ?
C8 C9 C10 . . 118.4(4) ?
C8 C9 C11 . . 121.5(4) ?
C10 C9 C11 . . 120.0(5) ?
C6 C10 C9 . . 120.4(5) ?
C6 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
N3 C11 C9 . . 113.4(4) ?
N3 C11 H11A . . 108.9 ?
C9 C11 H11A . . 108.9 ?
N3 C11 H11B . . 108.9 ?
C9 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
C13 C12 N3 . . 106.4(4) ?
C13 C12 H12 . . 126.8 ?
N3 C12 H12 . . 126.8 ?
C12 C13 N4 . . 109.4(4) ?
C12 C13 H13 . . 125.3 ?
N4 C13 H13 . . 125.3 ?
N4 C14 N3 . . 111.3(4) ?
N4 C14 H14 . . 124.4 ?
N3 C14 H14 . . 124.4 ?
O3 C15 O4 . . 120.2(4) ?
O3 C15 C16 . . 119.2(4) ?
O4 C15 C16 . . 120.6(3) ?
C22 C16 C17 . . 119.4(3) ?
C22 C16 C15 . . 119.5(3) ?
C17 C16 C15 . . 121.0(3) ?
C16 C17 C18 . . 119.7(4) ?
C16 C17 H17 . . 120.2 ?
C18 C17 H17 . . 120.2 ?
C20 C18 C17 . . 119.7(3) ?
C20 C18 C19 . . 120.4(4) ?
C17 C18 C19 . . 119.9(4) ?
O2 C19 O1 . . 123.1(3) ?
O2 C19 C18 . . 119.3(4) ?
O1 C19 C18 . . 117.7(4) ?
C18 C20 C21 . . 120.3(4) ?
C18 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
O5 C21 C22 . . 122.7(3) ?
O5 C21 C20 . . 117.8(4) ?
C22 C21 C20 . . 119.5(4) ?
C21 C22 C16 . . 121.3(3) ?
C21 C22 H22 . . 119.3 ?
C16 C22 H22 . . 119.3 ?
C3 N1 C1 . . 105.2(3) ?
C3 N1 Cd1 . . 122.9(3) ?
C1 N1 Cd1 . . 131.7(3) ?
C3 N2 C2 . . 107.8(3) ?
C3 N2 C4 . . 125.3(3) ?
C2 N2 C4 . . 126.8(3) ?
C14 N3 C12 . . 107.2(3) ?
C14 N3 C11 . . 126.9(4) ?
C12 N3 C11 . . 125.9(4) ?
C14 N4 C13 . . 105.7(3) ?
C14 N4 Cd1 . 1_546 129.8(3) ?
C13 N4 Cd1 . 1_546 124.4(3) ?
C19 O1 Cd1 . . 88.3(2) ?
C19 O2 Cd1 . . 92.1(2) ?
C15 O3 Cd1 . 2_465 97.2(2) ?
C15 O4 Cd1 . 2_465 89.0(2) ?
C21 O5 H5 . . 120(4) ?
Cd1 O1W HW11 . . 126(3) ?
Cd1 O1W HW12 . . 128(3) ?
HW11 O1W HW12 . . 106(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N4 1_564 2.244(3) y
Cd1 N1 . 2.282(3) y
Cd1 O3 2_564 2.384(3) y
Cd1 O2 . 2.423(3) y
Cd1 O1W . 2.465(3) y
Cd1 O1 . 2.499(3) y
Cd1 O4 2_564 2.554(3) y
C1 C2 . 1.357(6) ?
C1 N1 . 1.375(5) ?
C1 H1 . 0.9300 ?
C2 N2 . 1.371(6) ?
C2 H2 . 0.9300 ?
C3 N1 . 1.331(5) ?
C3 N2 . 1.337(4) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.457(5) ?
C4 C5 . 1.507(6) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C7 . 1.383(6) ?
C5 C6 . 1.385(7) ?
C6 C10 . 1.377(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.386(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.386(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.390(6) ?
C9 C11 . 1.512(6) ?
C10 H10 . 0.9300 ?
C11 N3 . 1.463(5) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.359(5) ?
C12 N3 . 1.370(6) ?
C12 H12 . 0.9300 ?
C13 N4 . 1.378(5) ?
C13 H13 . 0.9300 ?
C14 N4 . 1.322(5) ?
C14 N3 . 1.347(5) ?
C14 H14 . 0.9300 ?
C15 O3 . 1.256(4) ?
C15 O4 . 1.267(5) ?
C15 C16 . 1.488(5) ?
C16 C22 . 1.386(5) ?
C16 C17 . 1.396(5) ?
C17 C18 . 1.405(5) ?
C17 H17 . 0.9300 ?
C18 C20 . 1.387(6) ?
C18 C19 . 1.496(5) ?
C19 O2 . 1.260(5) ?
C19 O1 . 1.274(5) ?
C20 C21 . 1.395(5) ?
C20 H20 . 0.9300 ?
C21 O5 . 1.359(5) ?
C21 C22 . 1.375(5) ?
C22 H22 . 0.9300 ?
N4 Cd1 1_546 2.244(3) ?
O3 Cd1 2_465 2.384(3) ?
O4 Cd1 2_465 2.554(3) ?
O5 H5 . 0.814(10) ?
O1W HW11 . 0.846(10) ?
O1W HW12 . 0.847(10) ?
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
O5 H5 O4 2_565 0.814(10) 1.888(19) 2.675(4) 162(5)
O1W HW12 O3 1_554 0.847(10) 2.00(2) 2.813(4) 161(5)
O1W HW11 O1 2_464 0.846(10) 2.29(4) 2.935(4) 133(4)
