#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502468.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_4502468
loop_
_publ_author_name
'Li, Shun-Li'
'Tan, Ke'
'Lan, Ya-Qian'
'Qin, Jun-Sheng'
'Li, Mei-Na'
'Du, Dong-Ying'
'Zang, Hong-Ying'
'Su, Zhong-Min'
_publ_section_title
;
 pH-Dependent Binary Metal−Organic Compounds Assembled from
 Different Helical Units: Structural Variation and Supramolecular Isomers
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1699
_journal_paper_doi               10.1021/cg9012763
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C26 H22 Cd N2 O7'
_chemical_formula_weight         586.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 111.6150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8260(3)
_cell_length_b                   6.7690(5)
_cell_length_c                   15.8830(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.69
_cell_volume                     1182.03(11)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0265
_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)+(0.0318P)²+0.8007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                2612
_reflns_number_total             2787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9012763_si_001.cif
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 2yac'
_cod_original_sg_symbol_H-M      P2/N
_cod_database_code               4502468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.7500 0.37449(3) 0.2500 0.03162(8) Uani 1 2 d S
C1 C 0.5918(2) 0.2872(3) 0.03747(15) 0.0352(4) Uani 1 1 d .
H1 H 0.6660 0.3096 0.0313 0.042 Uiso 1 1 calc R
C2 C 0.4912(2) 0.2451(3) -0.03916(15) 0.0386(5) Uani 1 1 d .
H2 H 0.4973 0.2425 -0.0959 0.046 Uiso 1 1 calc R
C3 C 0.3816(2) 0.2069(3) -0.03017(16) 0.0395(5) Uani 1 1 d .
H3 H 0.3127 0.1787 -0.0808 0.047 Uiso 1 1 calc R
C4 C 0.37548(19) 0.2109(3) 0.05537(15) 0.0358(4) Uani 1 1 d .
C5 C 0.47990(19) 0.2573(3) 0.12769(15) 0.0353(4) Uani 1 1 d .
H5 H 0.4760 0.2615 0.1851 0.042 Uiso 1 1 calc R
C6 C 0.2620(2) 0.1609(4) 0.07270(19) 0.0445(5) Uani 1 1 d .
H6A H 0.2667 0.2139 0.1306 0.053 Uiso 1 1 calc R
H6B H 0.1912 0.2167 0.0257 0.053 Uiso 1 1 calc R
C7 C 0.0085(3) -0.1296(4) 0.1585(3) 0.0615(8) Uani 1 1 d .
H7 H -0.0418 -0.0587 0.1809 0.074 Uiso 1 1 calc R
C8 C 0.0908(3) -0.0282(4) 0.1309(2) 0.0615(8) Uani 1 1 d .
H8 H 0.0941 0.1090 0.1338 0.074 Uiso 1 1 calc R
C9 C 0.1665(3) -0.1296(4) 0.0997(2) 0.0532(7) Uani 1 1 d .
C10 C 0.1536(5) -0.3274(5) 0.0909(5) 0.142(3) Uani 1 1 d .
H10 H 0.2015 -0.3982 0.0664 0.170 Uiso 1 1 calc R
C11 C 0.0704(5) -0.4266(5) 0.1177(4) 0.123(2) Uani 1 1 d .
H11 H 0.0633 -0.5630 0.1107 0.147 Uiso 1 1 calc R
C12 C -0.0007(2) -0.3297(4) 0.15380(17) 0.0404(5) Uani 1 1 d .
C13 C -0.0897(2) -0.4383(4) 0.18415(16) 0.0397(5) Uani 1 1 d .
N1 N 0.58682(16) 0.2969(3) 0.12010(12) 0.0329(4) Uani 1 1 d .
O1 O 0.2531(2) -0.0467(3) 0.07282(18) 0.0691(6) Uani 1 1 d .
O2 O -0.11194(19) -0.6168(3) 0.16493(14) 0.0523(5) Uani 1 1 d .
O3 O -0.13835(18) -0.3458(3) 0.23056(15) 0.0548(5) Uani 1 1 d .
O1W O 0.7500 0.0032(4) 0.2500 0.0526(6) Uani 1 2 d SD
H1A H 0.802(3) -0.077(4) 0.245(3) 0.079 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
N1 Cd1 N1 153.69(9) . 2_655
N1 Cd1 O3 88.62(7) . 2_565
N1 Cd1 O3 112.60(7) 2_655 2_565
N1 Cd1 O3 112.60(7) . 1_665
N1 Cd1 O3 88.62(7) 2_655 1_665
O3 Cd1 O3 75.37(9) 2_565 1_665
N1 Cd1 O2 91.14(6) . 1_665
N1 Cd1 O2 89.48(7) 2_655 1_665
O3 Cd1 O2 123.94(6) 2_565 1_665
O3 Cd1 O2 53.42(6) 1_665 1_665
N1 Cd1 O2 89.48(7) . 2_565
N1 Cd1 O2 91.14(6) 2_655 2_565
O3 Cd1 O2 53.42(6) 2_565 2_565
O3 Cd1 O2 123.94(6) 1_665 2_565
O2 Cd1 O2 177.28(8) 1_665 2_565
N1 Cd1 O1W 76.84(4) . .
N1 Cd1 O1W 76.84(4) 2_655 .
O3 Cd1 O1W 142.32(4) 2_565 .
O3 Cd1 O1W 142.32(4) 1_665 .
O2 Cd1 O1W 91.36(4) 1_665 .
O2 Cd1 O1W 91.36(4) 2_565 .
N1 C1 C2 122.6(2) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.0(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.2(2) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 117.8(2) . .
C5 C4 C6 119.0(2) . .
C3 C4 C6 123.1(2) . .
N1 C5 C4 123.8(2) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
O1 C6 C4 107.3(2) . .
O1 C6 H6A 110.3 . .
C4 C6 H6A 110.3 . .
O1 C6 H6B 110.3 . .
C4 C6 H6B 110.3 . .
H6A C6 H6B 108.5 . .
C12 C7 C8 121.8(3) . .
C12 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 118.3(2) . .
C10 C9 O1 116.4(2) . .
C8 C9 O1 125.3(2) . .
C9 C10 C11 121.1(3) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 121.4(3) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C7 117.3(2) . .
C11 C12 C13 121.2(2) . .
C7 C12 C13 121.4(2) . .
O2 C13 O3 121.6(2) . .
O2 C13 C12 120.3(2) . .
O3 C13 C12 118.1(2) . .
C1 N1 C5 117.57(19) . .
C1 N1 Cd1 124.33(14) . .
C5 N1 Cd1 118.10(14) . .
C9 O1 C6 118.3(2) . .
C13 O2 Cd1 90.67(15) . 1_445
C13 O3 Cd1 94.31(15) . 1_445
Cd1 O1W H1A 130(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.3072(18) .
Cd1 N1 2.3072(18) 2_655
Cd1 O3 2.3924(18) 2_565
Cd1 O3 2.3924(18) 1_665
Cd1 O2 2.4739(18) 1_665
Cd1 O2 2.4739(18) 2_565
Cd1 O1W 2.513(3) .
C1 N1 1.337(3) .
C1 C2 1.383(3) .
C1 H1 0.9300 .
C2 C3 1.380(3) .
C2 H2 0.9300 .
C3 C4 1.387(3) .
C3 H3 0.9300 .
C4 C5 1.378(3) .
C4 C6 1.505(3) .
C5 N1 1.341(3) .
C5 H5 0.9300 .
C6 O1 1.409(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.359(4) .
C7 C8 1.388(4) .
C7 H7 0.9300 .
C8 C9 1.359(4) .
C8 H8 0.9300 .
C9 C10 1.349(4) .
C9 O1 1.367(3) .
C10 C11 1.381(4) .
C10 H10 0.9300 .
C11 C12 1.350(4) .
C11 H11 0.9300 .
C12 C13 1.501(3) .
C13 O2 1.250(3) .
C13 O3 1.257(3) .
O2 Cd1 2.4739(18) 1_445
O3 Cd1 2.3924(18) 1_445
O1W H1A 0.85(4) .
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 H1A O3 0.85(4) 1.994(19) 2.778(3) 154(3) 1_655
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_4
N1 C1 C2 C3 -1.6(3) . .
C1 C2 C3 C4 -0.3(3) . .
C2 C3 C4 C5 1.3(3) . .
C2 C3 C4 C6 -176.7(2) . .
C3 C4 C5 N1 -0.6(3) . .
C6 C4 C5 N1 177.4(2) . .
C5 C4 C6 O1 -98.7(3) . .
C3 C4 C6 O1 79.2(3) . .
C12 C7 C8 C9 -1.2(6) . .
C7 C8 C9 C10 4.3(6) . .
C7 C8 C9 O1 -178.3(3) . .
C8 C9 C10 C11 -3.6(9) . .
O1 C9 C10 C11 178.7(5) . .
C9 C10 C11 C12 -0.2(10) . .
C10 C11 C12 C7 3.2(8) . .
C10 C11 C12 C13 -179.1(5) . .
C8 C7 C12 C11 -2.5(6) . .
C8 C7 C12 C13 179.8(3) . .
C11 C12 C13 O2 -10.1(5) . .
C7 C12 C13 O2 167.5(3) . .
C11 C12 C13 O3 168.4(4) . .
C7 C12 C13 O3 -14.0(4) . .
C2 C1 N1 C5 2.2(3) . .
C2 C1 N1 Cd1 -178.31(15) . .
C4 C5 N1 C1 -1.1(3) . .
C4 C5 N1 Cd1 179.37(17) . .
N1 Cd1 N1 C1 -95.65(16) 2_655 .
O3 Cd1 N1 C1 119.41(17) 2_565 .
O3 Cd1 N1 C1 45.89(18) 1_665 .
O2 Cd1 N1 C1 -4.52(17) 1_665 .
O2 Cd1 N1 C1 172.83(17) 2_565 .
O1W Cd1 N1 C1 -95.65(16) . .
N1 Cd1 N1 C5 83.81(15) 2_655 .
O3 Cd1 N1 C5 -61.13(16) 2_565 .
O3 Cd1 N1 C5 -134.65(15) 1_665 .
O2 Cd1 N1 C5 174.95(16) 1_665 .
O2 Cd1 N1 C5 -7.71(16) 2_565 .
O1W Cd1 N1 C5 83.81(15) . .
C10 C9 O1 C6 174.1(4) . .
C8 C9 O1 C6 -3.4(5) . .
C4 C6 O1 C9 171.0(3) . .
O3 C13 O2 Cd1 -0.7(3) . 1_445
C12 C13 O2 Cd1 177.8(2) . 1_445
O2 C13 O3 Cd1 0.7(3) . 1_445
C12 C13 O3 Cd1 -177.81(18) . 1_445
