#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:35:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180344 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/13/7201346.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_7201346
loop_
_publ_author_name
'Liu, Yong-Ru'
'Li, Lei'
'Yang, Tao'
'Yu, Xing-Wen'
'Su, Cheng-Yong'
_publ_section_title
;
 Dehydration and rehydration behavior of a trinodal topological 3-D
 framework of Cd(II) benzimidazole-5,6-dicarboxylate
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2712
_journal_paper_doi               10.1039/b909772d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C18 H22 Cd3 N4 O16'
_chemical_formula_weight         887.60
_chemical_name_systematic
;
?
;
_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                 110.092(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8041(9)
_cell_length_b                   10.8197(4)
_cell_length_c                   16.0239(8)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0374
_cell_measurement_theta_min      2.9695
_cell_volume                     2410.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5244
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  0.6128
_exptl_absorpt_correction_T_min  0.5501
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0377
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1897
_reflns_number_total             2604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909772d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7201346
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_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 1.28969(3) 0.04168(4) 1.15939(3) 0.01523(11) Uani 1 1 d . . .
Cd2 Cd 1.0000 0.01399(5) 1.2500 0.01782(16) Uani 1 2 d S . .
N1 N 1.1502(3) -0.3605(4) 0.8575(3) 0.0128(10) Uani 1 1 d . . .
N2 N 1.0944(3) -0.1651(4) 0.8319(3) 0.0144(10) Uani 1 1 d . . .
C1 C 1.1667(3) -0.3611(5) 1.1744(4) 0.0110(12) Uani 1 1 d . . .
C2 C 1.1458(3) -0.3017(5) 1.0856(3) 0.0120(12) Uani 1 1 d . . .
C3 C 1.1605(3) -0.3701(5) 1.0175(3) 0.0114(12) Uani 1 1 d . . .
H3A H 1.1824 -0.4512 1.0274 0.014 Uiso 1 1 calc R . .
C4 C 1.1420(3) -0.3155(5) 0.9349(3) 0.0103(12) Uani 1 1 d . . .
C5 C 1.1213(3) -0.2675(5) 0.8000(4) 0.0155(12) Uani 1 1 d . . .
H5A H 1.1200 -0.2734 0.7417 0.019 Uiso 1 1 calc R . .
C6 C 1.1081(3) -0.1947(5) 0.9192(4) 0.0128(12) Uani 1 1 d . . .
C7 C 1.0942(3) -0.1241(5) 0.9871(3) 0.0128(12) Uani 1 1 d . . .
H7A H 1.0720 -0.0431 0.9769 0.015 Uiso 1 1 calc R . .
C8 C 1.1142(3) -0.1779(5) 1.0693(4) 0.0115(12) Uani 1 1 d . . .
C9 C 1.0913(4) -0.1006(5) 1.1375(3) 0.0128(12) Uani 1 1 d . . .
O1 O 1.1644(2) -0.4776(3) 1.1788(2) 0.0216(9) Uani 1 1 d . . .
O2 O 1.1887(2) -0.2941(3) 1.2427(2) 0.0169(9) Uani 1 1 d . . .
O3 O 1.1390(2) -0.0042(3) 1.1672(2) 0.0153(8) Uani 1 1 d . . .
O4 O 1.0208(2) -0.1325(3) 1.1602(2) 0.0161(9) Uani 1 1 d . . .
O1W O 1.4264(3) 0.1310(4) 1.1327(4) 0.0388(12) Uani 1 1 d D . .
O2W O 1.2020(3) 0.1461(4) 1.0378(3) 0.0298(11) Uani 1 1 d D . .
O4W O 1.3196(3) -0.6015(4) 1.1419(3) 0.0267(10) Uani 1 1 d D . .
H42 H 1.329(4) -0.658(4) 1.180(3) 0.040 Uiso 1 1 d D . .
H22 H 1.178(4) 0.131(6) 0.9849(16) 0.040 Uiso 1 1 d D . .
H21 H 1.167(4) 0.203(4) 1.044(4) 0.040 Uiso 1 1 d D . .
H11 H 1.452(4) 0.199(3) 1.153(4) 0.040 Uiso 1 1 d D . .
H41 H 1.274(3) -0.552(4) 1.139(4) 0.040 Uiso 1 1 d D . .
H12 H 1.435(4) 0.100(6) 1.089(3) 0.040 Uiso 1 1 d D . .
O3W O 1.0858(3) -0.6560(4) 1.0545(3) 0.0361(12) Uani 1 1 d D . .
H32 H 1.112(4) -0.602(5) 1.093(4) 0.054 Uiso 1 1 d D . .
H31 H 1.0265(17) -0.659(6) 1.045(5) 0.054 Uiso 1 1 d D . .
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
_geom_angle_publ_flag
N1 Cd1 O2W 118.61(16) 7_747 . ?
N1 Cd1 O2 142.72(14) 7_747 4_757 ?
O2W Cd1 O2 96.09(14) . 4_757 ?
N1 Cd1 O3 104.55(14) 7_747 . ?
O2W Cd1 O3 82.79(15) . . ?
O2 Cd1 O3 92.23(12) 4_757 . ?
N1 Cd1 O1W 86.33(15) 7_747 . ?
O2W Cd1 O1W 85.10(18) . . ?
O2 Cd1 O1W 83.32(14) 4_757 . ?
O3 Cd1 O1W 166.58(16) . . ?
N1 Cd1 O1 94.42(14) 7_747 4_757 ?
O2W Cd1 O1 146.03(14) . 4_757 ?
O2 Cd1 O1 54.98(12) 4_757 4_757 ?
O3 Cd1 O1 81.25(12) . 4_757 ?
O1W Cd1 O1 106.08(15) . 4_757 ?
N1 Cd1 C1 119.51(16) 7_747 4_757 ?
O2W Cd1 C1 121.77(16) . 4_757 ?
O2 Cd1 C1 27.38(13) 4_757 4_757 ?
O3 Cd1 C1 86.50(13) . 4_757 ?
O1W Cd1 C1 95.02(15) . 4_757 ?
O1 Cd1 C1 27.61(13) 4_757 4_757 ?
O4 Cd2 O4 89.52(19) . 2_757 ?
O4 Cd2 N2 133.98(14) . 6_556 ?
O4 Cd2 N2 109.59(15) 2_757 6_556 ?
O4 Cd2 N2 109.59(15) . 5_757 ?
O4 Cd2 N2 133.98(14) 2_757 5_757 ?
N2 Cd2 N2 87.1(2) 6_556 5_757 ?
C5 N1 C4 104.4(4) . . ?
C5 N1 Cd1 129.3(4) . 7_747 ?
C4 N1 Cd1 126.1(3) . 7_747 ?
C5 N2 C6 103.6(4) . . ?
C5 N2 Cd2 125.8(4) . 5_757 ?
C6 N2 Cd2 127.1(3) . 5_757 ?
O2 C1 O1 122.0(5) . . ?
O2 C1 C2 119.2(5) . . ?
O1 C1 C2 118.8(5) . . ?
O2 C1 Cd1 57.9(3) . 4_747 ?
O1 C1 Cd1 64.0(3) . 4_747 ?
C2 C1 Cd1 176.9(4) . 4_747 ?
C3 C2 C8 119.3(5) . . ?
C3 C2 C1 118.6(5) . . ?
C8 C2 C1 122.1(5) . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
N1 C4 C3 131.3(5) . . ?
N1 C4 C6 107.9(5) . . ?
C3 C4 C6 120.8(5) . . ?
N1 C5 N2 115.4(5) . . ?
N1 C5 H5A 122.3 . . ?
N2 C5 H5A 122.3 . . ?
N2 C6 C4 108.6(5) . . ?
N2 C6 C7 130.6(5) . . ?
C4 C6 C7 120.8(5) . . ?
C8 C7 C6 118.2(5) . . ?
C8 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C7 C8 C2 121.7(5) . . ?
C7 C8 C9 115.6(5) . . ?
C2 C8 C9 122.4(5) . . ?
O3 C9 O4 121.9(5) . . ?
O3 C9 C8 119.9(5) . . ?
O4 C9 C8 118.2(5) . . ?
C1 O1 Cd1 88.4(3) . 4_747 ?
C1 O2 Cd1 94.7(3) . 4_747 ?
C9 O3 Cd1 125.4(3) . . ?
C9 O4 Cd2 107.6(3) . . ?
Cd1 O1W H11 125(4) . . ?
Cd1 O1W H12 112(4) . . ?
H11 O1W H12 121(6) . . ?
Cd1 O2W H22 136(5) . . ?
Cd1 O2W H21 118(5) . . ?
H22 O2W H21 102(6) . . ?
H42 O4W H41 115(6) . . ?
H32 O3W H31 110(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.207(4) 7_747 ?
Cd1 O2W 2.240(4) . ?
Cd1 O2 2.319(3) 4_757 ?
Cd1 O3 2.331(3) . ?
Cd1 O1W 2.410(5) . ?
Cd1 O1 2.453(4) 4_757 ?
Cd1 C1 2.727(6) 4_757 ?
Cd2 O4 2.231(4) . ?
Cd2 O4 2.231(4) 2_757 ?
Cd2 N2 2.256(4) 6_556 ?
Cd2 N2 2.256(4) 5_757 ?
N1 C5 1.332(6) . ?
N1 C4 1.376(6) . ?
N1 Cd1 2.207(4) 7_747 ?
N2 C5 1.336(6) . ?
N2 C6 1.381(7) . ?
N2 Cd2 2.256(4) 5_757 ?
C1 O2 1.258(6) . ?
C1 O1 1.264(6) . ?
C1 C2 1.493(7) . ?
C1 Cd1 2.727(5) 4_747 ?
C2 C3 1.396(7) . ?
C2 C8 1.413(7) . ?
C3 C4 1.389(7) . ?
C3 H3A 0.9300 . ?
C4 C6 1.392(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.401(7) . ?
C7 C8 1.376(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.504(7) . ?
C9 O3 1.258(6) . ?
C9 O4 1.265(6) . ?
O1 Cd1 2.453(4) 4_747 ?
O2 Cd1 2.319(3) 4_747 ?
O1W H11 0.84(2) . ?
O1W H12 0.82(2) . ?
O2W H22 0.82(2) . ?
O2W H21 0.83(2) . ?
O4W H42 0.84(2) . ?
O4W H41 0.847(19) . ?
O3W H32 0.84(2) . ?
O3W H31 0.84(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4W H42 O2 0.84(2) 2.00(3) 2.817(5) 164(6) 4_747
O3W H32 O1 0.84(2) 1.89(2) 2.730(6) 177(6) .
O2W H22 O4W 0.82(2) 2.07(3) 2.829(6) 154(6) 7_747
O2W H21 O3W 0.83(2) 1.98(2) 2.815(7) 177(6) 1_565
O1W H11 O4 0.84(2) 2.08(3) 2.877(6) 160(6) 3
O4W H41 O1 0.847(19) 2.10(3) 2.892(5) 155(6) .
O1W H12 O3W 0.82(2) 2.30(5) 2.955(8) 138(6) 7_747
