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#$Date: 2016-03-23 16:38:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179387 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/84/4328400.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_4328400
loop_
_publ_author_name
'Lina Li'
'Jingxin Ma'
'Cheng Song'
'Tianliang Chen'
'Zhihua Sun'
'Shuyun Wang'
'Junhua Luo'
'Maochun Hong'
_publ_section_title
;
 A 3D Polar Nanotubular Coordination Polymer with Dynamic Structural
 Transformation and Ferroelectric and Nonlinear-Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2438
_journal_page_last               2442
_journal_paper_doi               10.1021/ic202406f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C30 H18 Cd3 O23'
_chemical_formula_sum            'C30 H18 Cd3 O23'
_chemical_formula_weight         1083.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.304(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.025(4)
_cell_length_b                   7.3399(12)
_cell_length_c                   16.552(3)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5089
_cell_measurement_theta_min      3.7128
_cell_volume                     2015.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7370
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.4500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0317
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                3852
_reflns_number_total             3906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202406f_si_001.cif
_cod_data_source_block           c2
_cod_database_code               4328400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 1.0000 0.17020(7) 1.5000 0.02710(15) Uani 1 2 d S
Cd2 Cd 0.347284(17) 0.32960(4) 0.64197(2) 0.02224(12) Uani 1 1 d .
O1 O 0.3917(3) 0.6129(8) 0.6333(5) 0.0583(16) Uani 1 1 d .
O2 O 0.3988(6) -0.1401(13) 0.7843(6) 0.107(3) Uani 1 1 d .
H2A H 0.4360 -0.2094 0.7878 0.128 Uiso 1 1 d R
H2B H 0.3720 -0.1702 0.8109 0.128 Uiso 1 1 d R
O3 O 0.4632(2) 0.1909(6) 0.6251(3) 0.0287(9) Uani 1 1 d .
O4 O 0.8517(3) 0.1167(8) 1.3558(3) 0.0387(11) Uani 1 1 d .
O5 O 0.4734(3) 0.2615(8) 0.7582(3) 0.0426(12) Uani 1 1 d .
O6 O 0.9188(3) 0.3864(8) 1.5107(3) 0.0526(15) Uani 1 1 d .
O7 O 1.0000 -0.1390(10) 1.5000 0.091(4) Uani 1 2 d S
O8 O 0.9628(2) 0.1475(7) 1.3495(3) 0.0344(10) Uani 1 1 d .
O9 O 0.7243(2) 0.0052(6) 0.6260(2) 0.0251(7) Uani 1 1 d .
O10 O 0.2885(3) 0.0560(6) 0.6484(3) 0.0346(9) Uani 1 1 d .
O11 O 0.8256(2) -0.0730(7) 0.7608(3) 0.0377(11) Uani 1 1 d .
O12 O 0.2714(3) 0.2919(6) 0.4863(3) 0.0403(11) Uani 1 1 d .
C1 C 0.7570(3) -0.0072(7) 0.7129(3) 0.0216(9) Uani 1 1 d .
C2 C 0.7150(3) 0.1050(7) 0.9086(4) 0.0201(9) Uani 1 1 d .
C3 C 0.7192(3) 0.0701(8) 1.0618(3) 0.0276(12) Uani 1 1 d .
H3A H 0.6645 0.0426 1.0304 0.033 Uiso 1 1 calc R
C4 C 0.8407(3) 0.1150(7) 1.2063(3) 0.0221(10) Uani 1 1 d .
C5 C 0.8820(3) 0.1501(9) 1.1566(3) 0.0275(11) Uani 1 1 d .
H5A H 0.9367 0.1773 1.1887 0.033 Uiso 1 1 calc R
C6 C 0.7125(3) 0.0535(6) 0.7627(3) 0.0192(9) Uani 1 1 d .
C7 C 0.6321(3) 0.1032(7) 0.7138(3) 0.0189(9) Uani 1 1 d .
H7A H 0.6054 0.1056 0.6494 0.023 Uiso 1 1 calc R
C8 C 0.7580(3) 0.1056(7) 1.0118(4) 0.0225(10) Uani 1 1 d .
C9 C 0.7601(4) 0.0746(9) 1.1585(4) 0.0289(12) Uani 1 1 d .
H9A H 0.7325 0.0500 1.1906 0.035 Uiso 1 1 calc R
C10 C 0.8418(3) 0.1444(9) 1.0598(4) 0.0299(12) Uani 1 1 d .
H10A H 0.8695 0.1657 1.0274 0.036 Uiso 1 1 calc R
C11 C 0.8862(3) 0.1251(7) 1.3087(3) 0.0233(10) Uani 1 1 d .
C12 C 0.6325(3) 0.1543(7) 0.8575(3) 0.0216(9) Uani 1 1 d .
H12A H 0.6056 0.1904 0.8890 0.026 Uiso 1 1 calc R
C13 C 0.5045(3) 0.2021(7) 0.7120(4) 0.0216(10) Uani 1 1 d .
C14 C 0.5911(3) 0.1500(7) 0.7618(4) 0.0211(10) Uani 1 1 d .
C15 C 0.7531(3) 0.0546(7) 0.8593(4) 0.0249(11) Uani 1 1 d .
H15A H 0.8071 0.0207 0.8912 0.030 Uiso 1 1 calc R
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
O8 Cd1 O8 171.5(3) . 2_758
O8 Cd1 O7 85.73(14) . .
O8 Cd1 O7 85.73(14) 2_758 .
O8 Cd1 O6 79.77(18) . 2_758
O8 Cd1 O6 106.33(18) 2_758 2_758
O7 Cd1 O6 134.06(17) . 2_758
O8 Cd1 O6 106.33(18) . .
O8 Cd1 O6 79.77(18) 2_758 .
O7 Cd1 O6 134.06(18) . .
O6 Cd1 O6 91.9(3) 2_758 .
O5 Cd2 O12 138.86(17) . .
O5 Cd2 O1 89.1(2) . .
O12 Cd2 O1 95.1(2) . .
O5 Cd2 O11 84.40(15) . 3_455
O12 Cd2 O11 136.37(16) . 3_455
O1 Cd2 O11 89.9(2) . 3_455
O5 Cd2 O10 95.93(19) . .
O12 Cd2 O10 83.91(17) . .
O1 Cd2 O10 173.46(18) . .
O11 Cd2 O10 86.44(18) 3_455 .
O5 Cd2 O3 53.03(14) . .
O12 Cd2 O3 86.04(15) . .
O1 Cd2 O3 89.44(18) . .
O11 Cd2 O3 137.43(13) 3_455 .
O10 Cd2 O3 96.93(15) . .
O5 Cd2 O9 136.62(14) . 3_455
O12 Cd2 O9 84.45(14) . 3_455
O1 Cd2 O9 83.26(16) . 3_455
O11 Cd2 O9 53.10(12) 3_455 3_455
O10 Cd2 O9 90.21(15) . 3_455
O3 Cd2 O9 167.44(12) . 3_455
C13 O3 Cd2 86.5(3) . .
C13 O5 Cd2 100.2(3) . .
C11 O8 Cd1 104.7(3) . .
C1 O9 Cd2 86.1(3) . 3_545
C1 O11 Cd2 98.5(3) . 3_545
O11 C1 O9 122.0(5) . .
O11 C1 C6 117.5(5) . .
O9 C1 C6 120.5(4) . .
C15 C2 C12 117.7(5) . .
C15 C2 C8 121.7(5) . .
C12 C2 C8 120.7(5) . .
C8 C3 C9 121.5(5) . .
C9 C4 C5 119.2(5) . .
C9 C4 C11 122.3(5) . .
C5 C4 C11 118.5(5) . .
C10 C5 C4 120.9(5) . .
C7 C6 C15 120.1(5) . .
C7 C6 C1 120.9(4) . .
C15 C6 C1 118.9(4) . .
C6 C7 C14 119.8(4) . .
C3 C8 C10 119.2(5) . .
C3 C8 C2 122.2(5) . .
C10 C8 C2 118.6(5) . .
C4 C9 C3 120.4(6) . .
C5 C10 C8 118.8(5) . .
O4 C11 O8 119.4(5) . .
O4 C11 C4 121.5(5) . .
O8 C11 C4 119.1(5) . .
C14 C12 C2 121.5(5) . .
O5 C13 O3 120.2(4) . .
O5 C13 C14 118.5(5) . .
O3 C13 C14 121.2(5) . .
C12 C14 C7 119.4(4) . .
C12 C14 C13 119.0(5) . .
C7 C14 C13 121.5(4) . .
C2 C15 C6 121.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.239(4) .
Cd1 O8 2.239(4) 2_758
Cd1 O7 2.270(7) .
Cd1 O6 2.282(5) 2_758
Cd1 O6 2.282(5) .
Cd2 O5 2.278(4) .
Cd2 O12 2.272(4) .
Cd2 O1 2.275(5) .
Cd2 O11 2.312(5) 3_455
Cd2 O10 2.327(4) .
Cd2 O3 2.565(4) .
Cd2 O9 2.569(4) 3_455
O3 C13 1.260(6) .
O4 C11 1.243(7) .
O5 C13 1.251(7) .
O8 C11 1.282(7) .
O9 C1 1.261(6) .
O9 Cd2 2.569(4) 3_545
O11 C1 1.246(6) .
O11 Cd2 2.312(5) 3_545
C1 C6 1.507(7) .
C2 C15 1.382(8) .
C2 C12 1.418(7) .
C2 C8 1.491(7) .
C3 C8 1.377(9) .
C3 C9 1.396(7) .
C4 C9 1.370(8) .
C4 C5 1.413(8) .
C4 C11 1.481(7) .
C5 C10 1.398(7) .
C6 C7 1.384(6) .
C6 C15 1.395(7) .
C7 C14 1.402(8) .
C8 C10 1.419(7) .
C12 C14 1.381(7) .
C13 C14 1.487(6) .
