#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206728.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_7206728
loop_
_publ_author_name
'Li, Xing'
'Bing, Yue'
'Zha, Mei-Qin'
'Liang, Yun-Xiao'
'Pan, Jian-Guo'
'Wang, Dong-Jie'
_publ_section_title
;
 Self-assembly of metal--organic frameworks: From packing helical channels
 to 2-fold interpenetration helical layers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6373
_journal_paper_doi               10.1039/c1ce05727h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C18 H17 Cd N5 O7, 3(H2 O) '
_chemical_formula_sum            'C18 H23 Cd N5 O10'
_chemical_formula_weight         581.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 90.7180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1733(10)
_cell_length_b                   10.6165(11)
_cell_length_c                   24.064(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.39
_cell_volume                     2343.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19870
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0421
_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)+(0.0302P)²+4.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                5010
_reflns_number_total             5358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05727h.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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2343.3(4)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7206728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.54978(2) 0.29256(2) 0.457695(10) 0.03163(9) Uani 1 1 d .
O1 O 0.6761(3) 0.4508(3) 0.49758(12) 0.0525(7) Uani 1 1 d .
O2 O 0.6754(3) 0.5073(3) 0.40919(12) 0.0518(7) Uani 1 1 d .
O3 O 0.9874(3) 0.4966(2) 0.43576(14) 0.0537(7) Uani 1 1 d .
O4 O 1.1008(4) 0.6574(3) 0.40362(15) 0.0651(9) Uani 1 1 d .
O5 O 1.0740(2) 0.8658(2) 0.46698(11) 0.0400(6) Uani 1 1 d .
O6 O 0.6247(3) 0.9155(2) 0.53967(11) 0.0379(5) Uani 1 1 d .
O7 O 0.6292(3) 0.1842(3) 0.54521(12) 0.0399(6) Uani 1 1 d .
O8 O 0.5413(7) 0.7292(5) 0.3620(2) 0.1074(18) Uani 1 1 d D
O9 O 0.6845(12) 0.7687(9) 0.2629(3) 0.164(3) Uani 1 1 d D
O10 O 0.6833(18) 1.0110(15) 0.2106(4) 0.207(4) Uani 1 1 d D
N1 N 1.0041(3) 0.6103(3) 0.43152(13) 0.0373(6) Uani 1 1 d .
N2 N 0.6741(3) 0.7249(2) 0.50245(12) 0.0295(6) Uani 1 1 d .
N3 N 0.8505(3) 0.8857(2) 0.50359(12) 0.0321(6) Uani 1 1 d .
H3 H 0.8745 0.9603 0.5142 0.039 Uiso 1 1 calc R
N4 N 0.4222(3) 0.3200(3) 0.37354(13) 0.0395(7) Uani 1 1 d .
N5 N 0.7761(3) 0.6739(3) 0.08396(13) 0.0390(7) Uani 1 1 d .
C1 C 0.7037(3) 0.5247(3) 0.45854(15) 0.0334(7) Uani 1 1 d .
C2 C 0.7690(3) 0.6520(3) 0.47521(13) 0.0266(6) Uani 1 1 d .
C3 C 0.9067(3) 0.6926(3) 0.46090(14) 0.0300(6) Uani 1 1 d .
C4 C 0.9539(3) 0.8179(3) 0.47529(14) 0.0296(6) Uani 1 1 d .
C5 C 0.7128(3) 0.8455(3) 0.51635(13) 0.0288(6) Uani 1 1 d .
C6 C 0.3237(5) 0.4108(4) 0.36786(17) 0.0531(10) Uani 1 1 d .
H6 H 0.3001 0.4582 0.3990 0.064 Uiso 1 1 calc R
C7 C 0.4510(6) 0.2519(4) 0.32813(18) 0.0533(10) Uani 1 1 d .
H7 H 0.5183 0.1867 0.3312 0.064 Uiso 1 1 calc R
C8 C 0.3863(6) 0.2736(4) 0.27713(18) 0.0555(11) Uani 1 1 d .
H8 H 0.4096 0.2231 0.2470 0.067 Uiso 1 1 calc R
C9 C 0.2543(5) 0.4383(5) 0.31795(18) 0.0579(11) Uani 1 1 d .
H9 H 0.1858 0.5028 0.3162 0.070 Uiso 1 1 calc R
C10 C 0.2865(4) 0.3704(4) 0.27064(16) 0.0450(9) Uani 1 1 d .
C11 C 0.2228(5) 0.4030(5) 0.21452(18) 0.0581(12) Uani 1 1 d .
H11A H 0.1320 0.4484 0.2193 0.070 Uiso 1 1 calc R
H11B H 0.2013 0.3261 0.1943 0.070 Uiso 1 1 calc R
C12 C 0.3274(6) 0.4837(8) 0.1808(2) 0.104(3) Uani 1 1 d .
H12A H 0.2914 0.4815 0.1427 0.124 Uiso 1 1 calc R
H12B H 0.3147 0.5696 0.1936 0.124 Uiso 1 1 calc R
C13 C 0.4652(7) 0.4653(11) 0.1785(4) 0.165(5) Uani 1 1 d .
H13A H 0.4770 0.3784 0.1669 0.198 Uiso 1 1 calc R
H13B H 0.5007 0.4696 0.2166 0.198 Uiso 1 1 calc R
C14 C 0.5719(6) 0.5402(6) 0.1448(2) 0.0782(18) Uani 1 1 d .
C15 C 0.7003(6) 0.4880(5) 0.1304(2) 0.0745(16) Uani 1 1 d .
H15 H 0.7223 0.4060 0.1412 0.089 Uiso 1 1 calc R
C16 C 0.5471(5) 0.6652(6) 0.1282(2) 0.0703(14) Uani 1 1 d .
H16 H 0.4607 0.7053 0.1375 0.084 Uiso 1 1 calc R
C17 C 0.6505(5) 0.7285(4) 0.0981(2) 0.0536(10) Uani 1 1 d .
H17 H 0.6326 0.8113 0.0873 0.064 Uiso 1 1 calc R
C18 C 0.7966(5) 0.5544(4) 0.10029(19) 0.0522(10) Uani 1 1 d .
H18 H 0.8827 0.5147 0.0902 0.063 Uiso 1 1 calc R
H7A H 0.712(6) 0.199(5) 0.549(2) 0.063(16) Uiso 1 1 d .
H8A H 0.581(8) 0.654(4) 0.370(3) 0.12(3) Uiso 1 1 d D
H9A H 0.605(4) 0.726(5) 0.253(2) 0.060(17) Uiso 1 1 d D
H10A H 0.775(5) 0.975(7) 0.212(3) 0.08(2) Uiso 1 1 d D
H7B H 0.620(5) 0.108(5) 0.5414(19) 0.053(13) Uiso 1 1 d .
H8B H 0.480(7) 0.758(7) 0.388(2) 0.12(3) Uiso 1 1 d D
H9B H 0.70(2) 0.829(12) 0.237(5) 0.29(9) Uiso 1 1 d D
H10B H 0.67(3) 1.095(4) 0.211(11) 0.5(2) 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
O1 Cd1 N5 103.94(12) . 2_645
O1 Cd1 N2 110.02(10) . 3_666
N5 Cd1 N2 141.16(10) 2_645 3_666
O1 Cd1 N4 121.65(11) . .
N5 Cd1 N4 91.94(11) 2_645 .
N2 Cd1 N4 86.04(10) 3_666 .
O1 Cd1 O7 80.87(10) . .
N5 Cd1 O7 85.27(10) 2_645 .
N2 Cd1 O7 82.12(10) 3_666 .
N4 Cd1 O7 157.18(10) . .
C1 O1 Cd1 104.8(2) . .
Cd1 O7 H7A 106(4) . .
Cd1 O7 H7B 109(3) . .
H7A O7 H7B 108(5) . .
H8A O8 H8B 114(7) . .
H9A O9 H9B 110(10) . .
H10A O10 H10B 121(10) . .
O3 N1 O4 122.7(3) . .
O3 N1 C3 118.6(3) . .
O4 N1 C3 118.6(3) . .
C2 N2 C5 119.4(3) . .
C2 N2 Cd1 138.6(2) . 3_666
C5 N2 Cd1 101.84(19) . 3_666
C5 N3 C4 126.1(3) . .
C5 N3 H3 117.0 . .
C4 N3 H3 117.0 . .
C6 N4 C7 116.7(4) . .
C6 N4 Cd1 120.7(3) . .
C7 N4 Cd1 122.4(3) . .
C17 N5 C18 117.0(4) . .
C17 N5 Cd1 118.9(3) . 2_655
C18 N5 Cd1 123.8(3) . 2_655
O2 C1 O1 126.2(3) . .
O2 C1 C2 117.7(3) . .
O1 C1 C2 116.0(3) . .
N2 C2 C3 122.8(3) . .
N2 C2 C1 112.6(3) . .
C3 C2 C1 124.5(3) . .
C2 C3 C4 120.1(3) . .
C2 C3 N1 120.5(3) . .
C4 C3 N1 119.5(3) . .
O5 C4 N3 119.1(3) . .
O5 C4 C3 127.5(3) . .
N3 C4 C3 113.3(3) . .
O6 C5 N2 120.2(3) . .
O6 C5 N3 121.5(3) . .
N2 C5 N3 118.2(3) . .
N4 C6 C9 123.2(4) . .
N4 C6 H6 118.4 . .
C9 C6 H6 118.4 . .
N4 C7 C8 123.4(4) . .
N4 C7 H7 118.3 . .
C8 C7 H7 118.3 . .
C7 C8 C10 120.2(4) . .
C7 C8 H8 119.9 . .
C10 C8 H8 119.9 . .
C10 C9 C6 120.3(4) . .
C10 C9 H9 119.9 . .
C6 C9 H9 119.9 . .
C9 C10 C8 116.2(4) . .
C9 C10 C11 122.3(4) . .
C8 C10 C11 121.4(4) . .
C10 C11 C12 111.5(3) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 124.3(6) . .
C13 C12 H12A 106.2 . .
C11 C12 H12A 106.2 . .
C13 C12 H12B 106.2 . .
C11 C12 H12B 106.2 . .
H12A C12 H12B 106.4 . .
C12 C13 C14 126.2(7) . .
C12 C13 H13A 105.8 . .
C14 C13 H13A 105.8 . .
C12 C13 H13B 105.8 . .
C14 C13 H13B 105.8 . .
H13A C13 H13B 106.2 . .
C15 C14 C16 117.0(4) . .
C15 C14 C13 119.7(7) . .
C16 C14 C13 123.3(7) . .
C18 C15 C14 120.1(5) . .
C18 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C14 120.1(5) . .
C17 C16 H16 119.9 . .
C14 C16 H16 119.9 . .
N5 C17 C16 121.5(4) . .
N5 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
N5 C18 C15 124.2(5) . .
N5 C18 H18 117.9 . .
C15 C18 H18 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.249(3) .
Cd1 N5 2.277(3) 2_645
Cd1 N2 2.285(3) 3_666
Cd1 N4 2.345(3) .
Cd1 O7 2.500(3) .
O1 C1 1.252(4) .
O2 C1 1.226(4) .
O3 N1 1.221(4) .
O4 N1 1.226(4) .
O5 C4 1.233(4) .
O6 C5 1.237(4) .
O7 H7A 0.78(6) .
O7 H7B 0.82(5) .
O8 H8A 0.90(2) .
O8 H8B 0.90(2) .
O9 H9A 0.883(19) .
O9 H9B 0.90(2) .
O10 H10A 0.93(2) .
O10 H10B 0.90(2) .
N1 C3 1.441(4) .
N2 C2 1.342(4) .
N2 C5 1.369(4) .
N2 Cd1 2.285(3) 3_666
N3 C5 1.371(4) .
N3 C4 1.378(4) .
N3 H3 0.8600 .
N4 C6 1.327(5) .
N4 C7 1.339(5) .
N5 C17 1.338(5) .
N5 C18 1.341(5) .
N5 Cd1 2.277(3) 2_655
C1 C2 1.529(4) .
C2 C3 1.383(4) .
C3 C4 1.439(4) .
C6 C9 1.383(6) .
C6 H6 0.9300 .
C7 C8 1.376(6) .
C7 H7 0.9300 .
C8 C10 1.384(7) .
C8 H8 0.9300 .
C9 C10 1.382(6) .
C9 H9 0.9300 .
C10 C11 1.505(5) .
C11 C12 1.528(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.281(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.506(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.351(9) .
C14 C16 1.403(9) .
C15 C18 1.348(7) .
C15 H15 0.9300 .
C16 C17 1.376(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
