#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/99/2019962.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_2019962
loop_
_publ_author_name
'Zhong, Ya-Qiang'
'Chen, Si-Chun'
'Zhang, Lei'
'Jing, Chu-Yue'
'Zhang, Kou-Lin'
_publ_section_title
;
 Synthesis, structure and properties of a new three-dimensional
 interpenetrated metal--organic framework with 3,3'-azodibenzoic acid
 (H₂azdc) and 1,4-bis(1H-imidazol-1-yl)butane (bimb):
 {[Cd(azdc)(bimb)₂]·H₂O}ₙ
;
_journal_coeditor_code           YF3085
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615009869
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C14 H8 N2 O4) (C10 H14 N4)2], H2 O'
_chemical_formula_sum            'C34 H38 Cd N10 O5'
_chemical_formula_weight         779.14
_chemical_name_systematic
'Poly[[bis[μ₂-1,4-bis(1H-imidazol-1-yl)butane-κ²N³:N^3'^][μ₂-3,3'-(diazenediyl)dibenzoato-κ²O:O']cadmium(II)] monohydrate]'
_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                 99.157(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3202(13)
_cell_length_b                   14.3929(13)
_cell_length_c                   23.679(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4648
_cell_measurement_theta_min      2.4491
_cell_volume                     3472.4(7)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34516
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.316
_refine_diff_density_min         -0.723
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0644
_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)+(0.0413P)²+26.4708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                3396
_reflns_number_total             3998
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yf3085sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019962
_cod_database_fobs_code          2019962
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_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
C C1 0.1939(5) 1.0154(3) 0.3952(2) 0.0328(11) Uani d . 1 1
C C2 0.3347(5) 1.0336(3) 0.3865(2) 0.0296(10) Uani d . 1 1
C C3 0.3665(5) 1.0334(4) 0.3320(2) 0.0319(10) Uani d . 1 1
H H3 0.3016 1.0256 0.3003 0.038 Uiso calc R 1 1
C C4 0.4974(5) 1.0450(4) 0.3252(2) 0.0403(12) Uani d . 1 1
C C5 0.5952(6) 1.0565(5) 0.3718(3) 0.0559(17) Uani d . 1 1
H H5 0.6824 1.0614 0.3667 0.067 Uiso calc R 1 1
C C6 0.5626(6) 1.0605(6) 0.4256(3) 0.0623(19) Uani d . 1 1
H H6 0.6272 1.0713 0.4570 0.075 Uiso calc R 1 1
C C7 0.4331(5) 1.0484(5) 0.4331(2) 0.0449(13) Uani d . 1 1
H H7 0.4117 1.0502 0.4698 0.054 Uiso calc R 1 1
C C8 -0.1158(6) 0.8827(4) 0.3836(2) 0.0446(13) Uani d . 1 1
H H8 -0.0579 0.9129 0.3634 0.054 Uiso calc R 1 1
C C9 -0.2662(7) 0.7895(5) 0.4035(3) 0.0587(17) Uani d . 1 1
H H9 -0.3306 0.7438 0.4011 0.070 Uiso calc R 1 1
C C10 -0.2243(6) 0.8438(5) 0.4487(3) 0.0499(14) Uani d . 1 1
H H10 -0.2560 0.8419 0.4833 0.060 Uiso calc R 1 1
C C11 -0.2070(11) 0.7727(5) 0.3035(3) 0.090(3) Uani d . 1 1
H H11A -0.1351 0.7294 0.3034 0.108 Uiso calc R 1 1
H H11B -0.2882 0.7377 0.2954 0.108 Uiso calc R 1 1
C C12 -0.2041(11) 0.8373(7) 0.2596(3) 0.095(3) Uani d . 1 1
H H12A -0.1205 0.8696 0.2659 0.114 Uiso calc R 1 1
H H12B -0.2728 0.8830 0.2607 0.114 Uiso calc R 1 1
C C13 0.0838(5) 0.8493(4) 0.6034(2) 0.0364(11) Uani d . 1 1
H H13 0.0661 0.8936 0.6298 0.044 Uiso calc R 1 1
C C14 0.1075(8) 0.7833(5) 0.5256(3) 0.069(2) Uani d . 1 1
H H14 0.1096 0.7733 0.4870 0.083 Uiso calc R 1 1
C C15 0.1359(10) 0.7186(5) 0.5670(3) 0.078(3) Uani d . 1 1
H H15 0.1604 0.6573 0.5624 0.093 Uiso calc R 1 1
C C16 0.1391(8) 0.7213(5) 0.6751(3) 0.0641(19) Uani d . 1 1
H H16A 0.0978 0.7612 0.7000 0.077 Uiso calc R 1 1
H H16B 0.0957 0.6614 0.6734 0.077 Uiso calc R 1 1
C C17 0.2766(9) 0.7093(8) 0.6992(3) 0.093(3) Uani d . 1 1
H H17A 0.3193 0.7696 0.7023 0.112 Uiso calc R 1 1
H H17B 0.3187 0.6714 0.6736 0.112 Uiso calc R 1 1
Cd Cd1 0.0000 1.0000 0.5000 0.02904(16) Uani d S 1 2
N N1 0.5437(5) 1.0453(4) 0.2710(2) 0.0491(12) Uani d . 1 1
N N2 -0.1285(4) 0.9020(3) 0.43653(17) 0.0368(10) Uani d . 1 1
N N3 -0.1972(6) 0.8139(4) 0.3622(2) 0.0513(13) Uani d . 1 1
N N4 0.0753(4) 0.8650(3) 0.54834(18) 0.0364(9) Uani d . 1 1
N N5 0.1211(6) 0.7622(3) 0.6171(2) 0.0483(12) Uani d . 1 1
O O1 0.1763(4) 1.0003(3) 0.44551(16) 0.0489(10) Uani d . 1 1
O O2 0.1087(4) 1.0132(3) 0.35170(17) 0.0533(11) Uani d . 1 1
O O1W 0.0000 0.8945(6) 0.7500 0.106(3) Uani d SD 1 2
H H1WA 0.0363 0.9262 0.7785 0.127 Uiso d PRD 0.50 1
H H1WB -0.0282 0.9307 0.7224 0.127 Uiso d PRD 0.50 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
O2 C1 O1 . . 126.4(5)
O2 C1 C2 . . 117.1(4)
O1 C1 C2 . . 116.4(5)
C3 C2 C7 . . 119.3(4)
C3 C2 C1 . . 120.0(4)
C7 C2 C1 . . 120.7(4)
C2 C3 C4 . . 119.1(5)
C2 C3 H3 . . 120.5
C4 C3 H3 . . 120.5
C5 C4 C3 . . 121.3(5)
C5 C4 N1 . . 114.1(5)
C3 C4 N1 . . 124.7(5)
C6 C5 C4 . . 119.4(5)
C6 C5 H5 . . 120.3
C4 C5 H5 . . 120.3
C5 C6 C7 . . 119.9(6)
C5 C6 H6 . . 120.0
C7 C6 H6 . . 120.0
C6 C7 C2 . . 120.9(5)
C6 C7 H7 . . 119.5
C2 C7 H7 . . 119.5
N2 C8 N3 . . 111.4(5)
N2 C8 H8 . . 124.3
N3 C8 H8 . . 124.3
C10 C9 N3 . . 106.7(5)
C10 C9 H9 . . 126.6
N3 C9 H9 . . 126.6
C9 C10 N2 . . 110.0(5)
C9 C10 H10 . . 125.0
N2 C10 H10 . . 125.0
C12 C11 N3 . . 114.8(6)
C12 C11 H11A . . 108.6
N3 C11 H11A . . 108.6
C12 C11 H11B . . 108.6
N3 C11 H11B . . 108.6
H11A C11 H11B . . 107.5
C11 C12 C17 . 8_465 112.3(8)
C11 C12 H12A . . 109.1
C17 C12 H12A 8_465 . 109.1
C11 C12 H12B . . 109.1
C17 C12 H12B 8_465 . 109.1
H12A C12 H12B . . 107.9
N4 C13 N5 . . 112.0(5)
N4 C13 H13 . . 124.0
N5 C13 H13 . . 124.0
C15 C14 N4 . . 110.5(6)
C15 C14 H14 . . 124.8
N4 C14 H14 . . 124.8
C14 C15 N5 . . 105.8(6)
C14 C15 H15 . . 127.1
N5 C15 H15 . . 127.1
C17 C16 N5 . . 112.6(6)
C17 C16 H16A . . 109.1
N5 C16 H16A . . 109.1
C17 C16 H16B . . 109.1
N5 C16 H16B . . 109.1
H16A C16 H16B . . 107.8
C16 C17 C12 . 8_566 112.7(8)
C16 C17 H17A . . 109.1
C12 C17 H17A 8_566 . 109.1
C16 C17 H17B . . 109.1
C12 C17 H17B 8_566 . 109.1
H17A C17 H17B . . 107.8
N2 Cd1 N2 . 5_576 180.00(18)
N2 Cd1 N4 . 5_576 94.45(16)
N2 Cd1 N4 5_576 5_576 85.55(16)
N2 Cd1 N4 . . 85.55(16)
N2 Cd1 N4 5_576 . 94.45(16)
N4 Cd1 N4 5_576 . 180.00(19)
N2 Cd1 O1 . 5_576 86.73(16)
N2 Cd1 O1 5_576 5_576 93.27(15)
N4 Cd1 O1 5_576 5_576 92.50(15)
N4 Cd1 O1 . 5_576 87.50(15)
N2 Cd1 O1 . . 93.27(15)
N2 Cd1 O1 5_576 . 86.73(16)
N4 Cd1 O1 5_576 . 87.50(15)
N4 Cd1 O1 . . 92.50(15)
O1 Cd1 O1 5_576 . 180.0000(10)
N1 N1 C4 2_655 . 114.5(6)
C8 N2 C10 . . 105.0(5)
C8 N2 Cd1 . . 127.9(4)
C10 N2 Cd1 . . 126.7(4)
C8 N3 C9 . . 106.8(5)
C8 N3 C11 . . 125.9(6)
C9 N3 C11 . . 127.2(6)
C13 N4 C14 . . 105.2(5)
C13 N4 Cd1 . . 126.7(4)
C14 N4 Cd1 . . 127.8(4)
C13 N5 C15 . . 106.6(5)
C13 N5 C16 . . 126.1(5)
C15 N5 C16 . . 127.4(5)
C1 O1 Cd1 . . 138.7(3)
H1WA O1W H1WB . . 109.5
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
C1 O2 . 1.244(6) no
C1 O1 . 1.252(6) no
C1 C2 . 1.523(6) ?
C2 C3 . 1.381(6) ?
C2 C7 . 1.391(7) ?
C3 C4 . 1.395(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.382(8) ?
C4 N1 . 1.440(6) ?
C5 C6 . 1.368(9) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.388(8) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 N2 . 1.311(7) ?
C8 N3 . 1.345(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.340(9) ?
C9 N3 . 1.346(9) ?
C9 H9 . 0.9300 ?
C10 N2 . 1.361(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.399(11) ?
C11 N3 . 1.498(8) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C17 8_465 1.563(10) yes
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 N4 . 1.312(7) ?
C13 N5 . 1.337(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.348(9) ?
C14 N4 . 1.357(8) ?
C14 H14 . 0.9300 ?
C15 N5 . 1.373(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.453(11) ?
C16 N5 . 1.477(7) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C12 8_566 1.563(10) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
Cd1 N2 . 2.318(4) no
Cd1 N2 5_576 2.318(4) yes
Cd1 N4 5_576 2.325(4) yes
Cd1 N4 . 2.325(4) no
Cd1 O1 5_576 2.392(3) yes
Cd1 O1 . 2.392(3) no
N1 N1 2_655 1.231(10) yes
O1W H1WA . 0.8500 ?
O1W H1WB . 0.8500 ?
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 H1WA O2 6_576 0.85 1.98 2.822(6) 171.5 y
O1W H1WB O2 5_576 0.85 1.99 2.822(6) 166.0 y
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 C1 C2 C3 . . -9.4(7)
O1 C1 C2 C3 . . 167.7(5)
O2 C1 C2 C7 . . 172.1(5)
O1 C1 C2 C7 . . -10.8(8)
C7 C2 C3 C4 . . 2.1(8)
C1 C2 C3 C4 . . -176.5(5)
C2 C3 C4 C5 . . 0.2(9)
C2 C3 C4 N1 . . 179.4(5)
C3 C4 C5 C6 . . -2.9(11)
N1 C4 C5 C6 . . 177.8(7)
C4 C5 C6 C7 . . 3.2(12)
C5 C6 C7 C2 . . -1.0(12)
C3 C2 C7 C6 . . -1.7(9)
C1 C2 C7 C6 . . 176.8(6)
N3 C9 C10 N2 . . -0.4(8)
N3 C11 C12 C17 . 8_465 -176.4(8)
N4 C14 C15 N5 . . -0.2(11)
N5 C16 C17 C12 . 8_566 -177.9(7)
C5 C4 N1 N1 . 2_655 -172.5(4)
C3 C4 N1 N1 . 2_655 8.2(7)
N3 C8 N2 C10 . . -1.2(7)
N3 C8 N2 Cd1 . . 172.0(4)
C9 C10 N2 C8 . . 1.0(7)
C9 C10 N2 Cd1 . . -172.3(4)
N4 Cd1 N2 C8 5_576 . 70.2(5)
N4 Cd1 N2 C8 . . -109.8(5)
O1 Cd1 N2 C8 5_576 . 162.5(5)
O1 Cd1 N2 C8 . . -17.5(5)
N4 Cd1 N2 C10 5_576 . -118.0(5)
N4 Cd1 N2 C10 . . 62.0(5)
O1 Cd1 N2 C10 5_576 . -25.7(5)
O1 Cd1 N2 C10 . . 154.3(5)
N2 C8 N3 C9 . . 1.0(8)
N2 C8 N3 C11 . . -178.6(7)
C10 C9 N3 C8 . . -0.3(8)
C10 C9 N3 C11 . . 179.2(7)
C12 C11 N3 C8 . . -42.5(13)
C12 C11 N3 C9 . . 138.0(10)
N5 C13 N4 C14 . . 0.6(7)
N5 C13 N4 Cd1 . . 175.0(4)
C15 C14 N4 C13 . . -0.3(9)
C15 C14 N4 Cd1 . . -174.5(6)
N2 Cd1 N4 C13 . . -131.2(5)
N2 Cd1 N4 C13 5_576 . 48.8(5)
O1 Cd1 N4 C13 5_576 . -44.3(4)
O1 Cd1 N4 C13 . . 135.7(4)
N2 Cd1 N4 C14 . . 41.9(6)
N2 Cd1 N4 C14 5_576 . -138.1(6)
O1 Cd1 N4 C14 5_576 . 128.8(6)
O1 Cd1 N4 C14 . . -51.2(6)
N4 C13 N5 C15 . . -0.8(8)
N4 C13 N5 C16 . . -179.4(6)
C14 C15 N5 C13 . . 0.6(10)
C14 C15 N5 C16 . . 179.2(8)
C17 C16 N5 C13 . . -106.0(9)
C17 C16 N5 C15 . . 75.6(11)
O2 C1 O1 Cd1 . . -20.9(10)
C2 C1 O1 Cd1 . . 162.4(4)
N2 Cd1 O1 C1 . . 52.8(6)
N2 Cd1 O1 C1 5_576 . -127.2(6)
N4 Cd1 O1 C1 5_576 . -41.5(6)
N4 Cd1 O1 C1 . . 138.5(6)
