#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103583.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_7103583
loop_
_publ_author_name
'Sang, Rui-Li'
'Xu, Li'
_publ_section_title
;
 Unprecedented helix-based microporous metal-organic frameworks
 constructed from a single ligand.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6143
_journal_page_last               6145
_journal_paper_doi               10.1039/b814524e
_journal_year                    2008
_chemical_formula_sum            'C12 H18 Cd N4 O7'
_chemical_formula_weight         442.71
_chemical_name_common
;aqua(1,1'-di(propionic acid)-2,2;-biimidazole)cadium(ii)
dihydrate
;
_chemical_name_systematic
;
aqua(1,1'-di(propionic acid)-2,2;-biimidazole)cadium(II) dihydrate
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.1286(11)
_cell_length_b                   27.1286(11)
_cell_length_c                   12.0736(6)
_cell_measurement_reflns_used    6864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.4188
_cell_volume                     7695.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3995
_exptl_crystal_size_max          0.6500
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1700
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0548
_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)+(0.0383P)²+135.7860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                1933
_reflns_number_total             1960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B814524E.txt
_cod_data_source_block           cdpra2bim
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      R-3c
_cod_database_code               7103583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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 1.0000 0.25698(2) 0.7500 0.0338(2) Uani 1 2 d S . .
O1 O 0.9768(4) 0.1719(4) 0.6271(9) 0.121(3) Uani 1 1 d . . .
O2 O 0.9767(3) 0.2416(3) 0.5559(5) 0.0782(19) Uani 1 1 d . . .
O3A O 0.9920(9) 0.3372(10) 0.7166(18) 0.038(4) Uani 0.320(8) 1 d PU . 1
O3B O 1.0000 0.341(2) 0.7500 0.040(8) Uani 0.361(16) 2 d SPU . 2
H3W H 1.0138 0.3696 0.6949 0.048 Uiso 1 1 d . . .
N1 N 0.7640(2) 0.1063(2) 0.5604(4) 0.0341(10) Uani 1 1 d . . .
N2 N 0.8429(2) 0.1119(2) 0.4954(4) 0.0374(11) Uani 1 1 d . . .
C1 C 0.7970(2) 0.1177(2) 0.4715(4) 0.0301(11) Uani 1 1 d . . .
C2 C 0.7899(2) 0.0931(3) 0.6426(5) 0.0385(13) Uani 1 1 d . . .
H2A H 0.7763 0.0832 0.7146 0.046 Uiso 1 1 calc R . .
C3 C 0.8378(3) 0.0963(3) 0.6043(5) 0.0420(13) Uani 1 1 d . . .
H3A H 0.8629 0.0893 0.6444 0.050 Uiso 1 1 calc R . .
C4A C 0.9383(5) 0.1770(5) 0.4254(9) 0.049(3) Uani 0.639(16) 1 d PU . 1
H4A1 H 0.9283 0.2052 0.4030 0.059 Uiso 0.639(16) 1 calc PR . 1
H4A2 H 0.9664 0.1786 0.3734 0.059 Uiso 0.639(16) 1 calc PR . 1
C4B C 0.9438(7) 0.1408(7) 0.4743(13) 0.035(4) Uani 0.361(16) 1 d PU . 2
H4B1 H 0.9720 0.1481 0.4176 0.041 Uiso 0.361(16) 1 calc PR . 2
H4B2 H 0.9402 0.1095 0.5191 0.041 Uiso 0.361(16) 1 calc PR . 2
C5 C 0.9664(3) 0.1929(4) 0.5472(7) 0.0549(18) Uani 1 1 d . . .
C6 C 0.8893(3) 0.1225(4) 0.4197(5) 0.0554(18) Uani 1 1 d U . .
H6A H 0.9006 0.0943 0.4340 0.066 Uiso 1 1 calc R . 1
H6B H 0.8747 0.1166 0.3446 0.066 Uiso 1 1 calc R . 1
O1W O 0.0000 0.1085(10) 0.2500 0.35(2) Uani 1 2 d S . .
H1W H 0.0299 0.0986 0.2500 0.421 Uiso 1 1 d . . .
O2W O 1.0000 0.0905(7) 0.7500 0.51(3) Uani 1 2 d SD . .
H2W H 0.9707 0.0922 0.7399 0.607 Uiso 0.50 1 d PD . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O3B Cd1 O3A 11.0(6) . . ?
O3B Cd1 O3A 11.0(6) . 5_766 ?
O3A Cd1 O3A 22.1(11) . 5_766 ?
O3B Cd1 N1 77.61(12) . 35_545 ?
O3A Cd1 N1 81.2(5) . 35_545 ?
O3A Cd1 N1 74.4(5) 5_766 35_545 ?
O3B Cd1 N1 77.60(12) . 25_656 ?
O3A Cd1 N1 74.4(5) . 25_656 ?
O3A Cd1 N1 81.2(5) 5_766 25_656 ?
N1 Cd1 N1 155.2(2) 35_545 25_656 ?
O3B Cd1 O2 92.41(16) . . ?
O3A Cd1 O2 81.6(6) . . ?
O3A Cd1 O2 103.2(6) 5_766 . ?
N1 Cd1 O2 96.6(2) 35_545 . ?
N1 Cd1 O2 84.42(19) 25_656 . ?
O3B Cd1 O2 92.41(16) . 5_766 ?
O3A Cd1 O2 103.2(6) . 5_766 ?
O3A Cd1 O2 81.6(6) 5_766 5_766 ?
N1 Cd1 O2 84.42(19) 35_545 5_766 ?
N1 Cd1 O2 96.62(19) 25_656 5_766 ?
O2 Cd1 O2 175.2(3) . 5_766 ?
O3B Cd1 O1 141.6(2) . . ?
O3A Cd1 O1 130.6(6) . . ?
O3A Cd1 O1 152.6(6) 5_766 . ?
N1 Cd1 O1 107.9(2) 35_545 . ?
N1 Cd1 O1 91.7(2) 25_656 . ?
O2 Cd1 O1 49.5(3) . . ?
O2 Cd1 O1 125.7(3) 5_766 . ?
O3B Cd1 O1 141.6(2) . 5_766 ?
O3A Cd1 O1 152.6(6) . 5_766 ?
O3A Cd1 O1 130.6(6) 5_766 5_766 ?
N1 Cd1 O1 91.7(2) 35_545 5_766 ?
N1 Cd1 O1 107.9(2) 25_656 5_766 ?
O2 Cd1 O1 125.7(3) . 5_766 ?
O2 Cd1 O1 49.5(3) 5_766 5_766 ?
O1 Cd1 O1 76.8(4) . 5_766 ?
C5 O1 Cd1 92.8(6) . . ?
C5 O2 Cd1 99.8(5) . . ?
O3A O3A Cd1 79.0(6) 5_766 . ?
O3A O3A H3W 91.4 5_766 . ?
Cd1 O3A H3W 134.7 . . ?
Cd1 O3B H3W 128.7 . . ?
C1 N1 C2 105.7(5) . . ?
C1 N1 Cd1 133.0(4) . 25_656 ?
C2 N1 Cd1 117.3(4) . 25_656 ?
C1 N2 C3 106.4(5) . . ?
C1 N2 C6 126.3(5) . . ?
C3 N2 C6 127.3(6) . . ?
N1 C1 N2 110.6(5) . . ?
N1 C1 C1 125.3(6) . 10_545 ?
N2 C1 C1 124.0(5) . 10_545 ?
C3 C2 N1 110.0(5) . . ?
C3 C2 H2A 125.0 . . ?
N1 C2 H2A 125.0 . . ?
C2 C3 N2 107.3(5) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
C6 C4A C5 113.4(8) . . ?
C6 C4A H4A1 108.9 . . ?
C5 C4A H4A1 108.9 . . ?
C6 C4A H4A2 108.9 . . ?
C5 C4A H4A2 108.9 . . ?
H4A1 C4A H4A2 107.7 . . ?
C6 C4B C5 116.7(11) . . ?
C6 C4B H4B1 108.1 . . ?
C5 C4B H4B1 108.1 . . ?
C6 C4B H4B2 108.1 . . ?
C5 C4B H4B2 108.1 . . ?
H4B1 C4B H4B2 107.3 . . ?
O2 C5 O1 117.3(9) . . ?
O2 C5 C4B 146.7(11) . . ?
O1 C5 C4B 96.0(10) . . ?
O2 C5 C4A 101.0(8) . . ?
O1 C5 C4A 141.5(9) . . ?
C4B C5 C4A 45.7(8) . . ?
C4A C6 C4B 50.1(8) . . ?
C4A C6 N2 116.3(7) . . ?
C4B C6 N2 114.2(7) . . ?
C4A C6 H6A 108.2 . . ?
C4B C6 H6A 61.5 . . ?
N2 C6 H6A 108.2 . . ?
C4A C6 H6B 108.2 . . ?
C4B C6 H6B 137.5 . . ?
N2 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
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 O3B 2.27(5) . ?
Cd1 O3A 2.33(3) . ?
Cd1 O3A 2.33(3) 5_766 ?
Cd1 N1 2.358(5) 35_545 ?
Cd1 N1 2.358(5) 25_656 ?
Cd1 O2 2.409(7) . ?
Cd1 O2 2.409(7) 5_766 ?
Cd1 O1 2.543(11) . ?
Cd1 O1 2.543(11) 5_766 ?
O1 C5 1.222(12) . ?
O2 C5 1.210(10) . ?
O3A O3A 0.89(5) 5_766 ?
O3A H3W 0.8192 . ?
O3B H3W 0.9482 . ?
N1 C1 1.332(7) . ?
N1 C2 1.364(7) . ?
N1 Cd1 2.358(5) 25_656 ?
N2 C1 1.361(7) . ?
N2 C3 1.367(7) . ?
N2 C6 1.463(7) . ?
C1 C1 1.451(10) 10_545 ?
C2 C3 1.340(9) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4A C6 1.411(12) . ?
C4A C5 1.613(13) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C4B C6 1.462(16) . ?
C4B C5 1.511(16) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O1W H1W 0.9743 . ?
O2W H2W 0.8294 . ?
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
O1W H1W O2W 0.97 1.76 2.733(19) 172.3 20_566
O2W H2W O1 0.83 2.49 2.978(18) 118.7 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3B Cd1 O1 C5 4.9(7) . . . . ?
O3A Cd1 O1 C5 6.1(9) . . . . ?
O3A Cd1 O1 C5 2.8(13) 5_766 . . . ?
N1 Cd1 O1 C5 -87.7(5) 35_545 . . . ?
N1 Cd1 O1 C5 76.9(5) 25_656 . . . ?
O2 Cd1 O1 C5 -4.3(5) . . . . ?
O2 Cd1 O1 C5 176.2(5) 5_766 . . . ?
O1 Cd1 O1 C5 -175.1(7) 5_766 . . . ?
O3B Cd1 O2 C5 -169.8(5) . . . . ?
O3A Cd1 O2 C5 -167.5(7) . . . . ?
O3A Cd1 O2 C5 -172.2(7) 5_766 . . . ?
N1 Cd1 O2 C5 112.4(5) 35_545 . . . ?
N1 Cd1 O2 C5 -92.6(5) 25_656 . . . ?
O2 Cd1 O2 C5 10.2(5) 5_766 . . . ?
O1 Cd1 O2 C5 4.4(5) . . . . ?
O1 Cd1 O2 C5 15.5(6) 5_766 . . . ?
O3B Cd1 O3A O3A 0.00(2) . . . 5_766 ?
N1 Cd1 O3A O3A -70(2) 35_545 . . 5_766 ?
N1 Cd1 O3A O3A 106(2) 25_656 . . 5_766 ?
O2 Cd1 O3A O3A -168(3) . . . 5_766 ?
O2 Cd1 O3A O3A 12(3) 5_766 . . 5_766 ?
O1 Cd1 O3A O3A -176(2) . . . 5_766 ?
O1 Cd1 O3A O3A 7(3) 5_766 . . 5_766 ?
C2 N1 C1 N2 -0.1(6) . . . . ?
Cd1 N1 C1 N2 -156.3(4) 25_656 . . . ?
C2 N1 C1 C1 175.8(5) . . . 10_545 ?
Cd1 N1 C1 C1 19.6(8) 25_656 . . 10_545 ?
C3 N2 C1 N1 0.0(6) . . . . ?
C6 N2 C1 N1 -178.0(6) . . . . ?
C3 N2 C1 C1 -175.9(4) . . . 10_545 ?
C6 N2 C1 C1 6.1(8) . . . 10_545 ?
C1 N1 C2 C3 0.1(7) . . . . ?
Cd1 N1 C2 C3 160.7(4) 25_656 . . . ?
N1 C2 C3 N2 -0.1(7) . . . . ?
C1 N2 C3 C2 0.0(7) . . . . ?
C6 N2 C3 C2 178.1(6) . . . . ?
Cd1 O2 C5 O1 -7.9(8) . . . . ?
Cd1 O2 C5 C4B 171.4(14) . . . . ?
Cd1 O2 C5 C4A 168.8(5) . . . . ?
Cd1 O1 C5 O2 7.4(8) . . . . ?
Cd1 O1 C5 C4B -172.2(7) . . . . ?
Cd1 O1 C5 C4A -167.5(10) . . . . ?
C6 C4B C5 O2 -49(2) . . . . ?
C6 C4B C5 O1 130.8(12) . . . . ?
C6 C4B C5 C4A -45.1(10) . . . . ?
C6 C4A C5 O2 -136.4(9) . . . . ?
C6 C4A C5 O1 39.0(16) . . . . ?
C6 C4A C5 C4B 45.6(10) . . . . ?
C5 C4A C6 C4B -43.5(10) . . . . ?
C5 C4A C6 N2 57.0(11) . . . . ?
C5 C4B C6 C4A 49.1(11) . . . . ?
C5 C4B C6 N2 -55.8(15) . . . . ?
C1 N2 C6 C4A 95.3(9) . . . . ?
C3 N2 C6 C4A -82.4(10) . . . . ?
C1 N2 C6 C4B 151.0(9) . . . . ?
C3 N2 C6 C4B -26.6(12) . . . . ?
