#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503089.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_4503089
loop_
_publ_author_name
'Zou, Ru-Qiang'
'Zhong, Rui-Qin'
'Du, Miao'
'Pandey, Daya S.'
'Xu, Qiang'
_publ_section_title
;
 Controllable Congregating of Homochiral and Achiral Coordination
 Polymers: Cadmium(II) Pyridine-2,4,6-Tricarboxylate Species with
 Double-Helical Strand and Molecular Building Block Structures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              452
_journal_paper_doi               10.1021/cg0702636
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C10 H10 Cd N2 O6'
_chemical_formula_weight         366.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.1884(13)
_cell_length_b                   9.1884(13)
_cell_length_c                   12.743(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     931.7(3)
_computing_molecular_graphics    Shelxtl
_computing_publication_material  Shelxtl
_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 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9018
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+0.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                1412
_reflns_number_total             1423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0702636-file002.cif
_cod_data_source_block           1b
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               4503089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 1.362458(19) 1.362458(19) 0.0000 0.02436(6) Uani 1 2 d S
C1 C 1.0712(3) 1.0712(3) 0.0000 0.0324(8) Uani 1 2 d S
C2 C 0.9053(3) 0.9053(3) 0.0000 0.0310(7) Uani 1 2 d S
C3 C 0.8800(3) 0.7791(3) 0.07049(16) 0.0324(4) Uani 1 1 d .
H3 H 0.9640 0.7935 0.1172 0.039 Uiso 1 1 calc R
C4 C 0.7258(3) 0.6307(3) 0.06927(15) 0.0263(4) Uani 1 1 d .
C5 C 0.6805(3) 0.4835(3) 0.14380(16) 0.0303(4) Uani 1 1 d .
N2 N 0.4249(4) 1.0000 0.1667 0.0610(10) Uani 1 2 d S
H2A H 0.4114 1.0896 0.1572 0.073 Uiso 0.50 1 calc PR
H2B H 0.3218 0.9104 0.1761 0.073 Uiso 0.50 1 calc PR
N1 N 0.6074(3) 0.6074(3) 0.0000 0.0246(6) Uani 1 2 d S
O1 O 1.1944(2) 1.07543(19) 0.04354(14) 0.0451(4) Uani 1 1 d .
O2 O 0.7859(3) 0.4991(3) 0.20923(15) 0.0524(5) Uani 1 1 d .
O3 O 0.5394(2) 0.3556(2) 0.13150(13) 0.0376(4) Uani 1 1 d .
C6 C 0.4909(7) 0.9737(6) 0.0696(4) 0.1143(19) Uani 1 1 d .
H6A H 0.5992 1.0695 0.0556 0.171 Uiso 1 1 calc R
H6B H 0.4157 0.9589 0.0130 0.171 Uiso 1 1 calc R
H6C H 0.5014 0.8752 0.0759 0.171 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
N1 Cd1 O2 82.92(5) 1_665 5_675
N1 Cd1 O2 82.92(5) 1_665 2_764
O2 Cd1 O2 165.84(11) 5_675 2_764
N1 Cd1 O3 70.64(4) 1_665 4_665
O2 Cd1 O3 89.30(8) 5_675 4_665
O2 Cd1 O3 86.02(8) 2_764 4_665
N1 Cd1 O3 70.64(4) 1_665 1_665
O2 Cd1 O3 86.02(8) 5_675 1_665
O2 Cd1 O3 89.30(8) 2_764 1_665
O3 Cd1 O3 141.28(8) 4_665 1_665
N1 Cd1 O1 152.30(4) 1_665 4
O2 Cd1 O1 88.63(7) 5_675 4
O2 Cd1 O1 104.01(7) 2_764 4
O3 Cd1 O1 82.97(6) 4_665 4
O3 Cd1 O1 135.18(6) 1_665 4
N1 Cd1 O1 152.30(4) 1_665 .
O2 Cd1 O1 104.01(7) 5_675 .
O2 Cd1 O1 88.63(7) 2_764 .
O3 Cd1 O1 135.18(6) 4_665 .
O3 Cd1 O1 82.97(6) 1_665 .
O1 Cd1 O1 55.40(9) 4 .
N1 Cd1 C1 180.0 1_665 .
O2 Cd1 C1 97.08(5) 5_675 .
O2 Cd1 C1 97.08(5) 2_764 .
O3 Cd1 C1 109.36(4) 4_665 .
O3 Cd1 C1 109.36(4) 1_665 .
O1 Cd1 C1 27.70(4) 4 .
O1 Cd1 C1 27.70(4) . .
O1 C1 O1 123.8(3) 4 .
O1 C1 C2 118.08(14) 4 .
O1 C1 C2 118.08(14) . .
O1 C1 Cd1 61.92(14) 4 .
O1 C1 Cd1 61.92(14) . .
C2 C1 Cd1 180.0(3) . .
C3 C2 C3 119.9(3) 4 .
C3 C2 C1 120.03(14) 4 .
C3 C2 C1 120.03(14) . .
C4 C3 C2 118.3(2) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
N1 C4 C3 121.0(2) . .
N1 C4 C5 115.44(19) . .
C3 C4 C5 123.56(19) . .
O2 C5 O3 125.5(2) . .
O2 C5 C4 117.83(19) . .
O3 C5 C4 116.70(18) . .
C6 N2 C6 119.8(6) 5_675 .
C6 N2 H2A 107.4 5_675 .
C6 N2 H2A 107.4 . .
C6 N2 H2B 107.4 5_675 .
C6 N2 H2B 107.4 . .
H2A N2 H2B 106.9 . .
C4 N1 C4 121.5(3) . 4
C4 N1 Cd1 119.26(13) . 1_445
C4 N1 Cd1 119.26(13) 4 1_445
C1 O1 Cd1 90.38(15) . .
C5 O2 Cd1 156.75(18) . 3_675
C5 O3 Cd1 117.95(14) . 1_445
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.250(3) 1_665
Cd1 O2 2.3422(18) 5_675
Cd1 O2 2.3422(18) 2_764
Cd1 O3 2.3578(16) 4_665
Cd1 O3 2.3578(17) 1_665
Cd1 O1 2.3612(16) 4
Cd1 O1 2.3612(16) .
Cd1 C1 2.676(3) .
C1 O1 1.244(2) 4
C1 O1 1.244(2) .
C1 C2 1.524(4) .
C2 C3 1.392(3) 4
C2 C3 1.392(3) .
C3 C4 1.391(3) .
C3 H3 0.9300 .
C4 N1 1.332(2) .
C4 C5 1.530(3) .
C5 O2 1.231(3) .
C5 O3 1.250(3) .
N2 C6 1.450(4) 5_675
N2 C6 1.450(4) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N1 C4 1.332(2) 4
N1 Cd1 2.250(3) 1_445
O2 Cd1 2.3422(18) 3_675
O3 Cd1 2.3578(16) 1_445
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
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 Cd1 C1 O1 -149.63(10) 1_665 4
O2 Cd1 C1 O1 73.24(11) 5_675 4
O2 Cd1 C1 O1 -106.76(11) 2_764 4
O3 Cd1 C1 O1 -18.51(11) 4_665 4
O3 Cd1 C1 O1 161.49(11) 1_665 4
O1 Cd1 C1 O1 180.0 . 4
N1 Cd1 C1 O1 30.37(10) 1_665 .
O2 Cd1 C1 O1 -106.76(11) 5_675 .
O2 Cd1 C1 O1 73.24(11) 2_764 .
O3 Cd1 C1 O1 161.49(11) 4_665 .
O3 Cd1 C1 O1 -18.51(11) 1_665 .
O1 Cd1 C1 O1 180.0 4 .
N1 Cd1 C1 C2 0(100) 1_665 .
O2 Cd1 C1 C2 42.87(6) 5_675 .
O2 Cd1 C1 C2 -137.13(6) 2_764 .
O3 Cd1 C1 C2 -48.88(5) 4_665 .
O3 Cd1 C1 C2 131.12(5) 1_665 .
O1 Cd1 C1 C2 -30.37(10) 4 .
O1 Cd1 C1 C2 149.63(10) . .
O1 C1 C2 C3 17.83(14) 4 4
O1 C1 C2 C3 -162.17(14) . 4
Cd1 C1 C2 C3 48.20(10) . 4
O1 C1 C2 C3 -162.17(14) 4 .
O1 C1 C2 C3 17.83(14) . .
Cd1 C1 C2 C3 -131.80(10) . .
C3 C2 C3 C4 -1.15(15) 4 .
C1 C2 C3 C4 178.85(15) . .
C2 C3 C4 N1 2.4(3) . .
C2 C3 C4 C5 -178.85(16) . .
N1 C4 C5 O2 180.0(2) . .
C3 C4 C5 O2 1.1(3) . .
N1 C4 C5 O3 1.3(3) . .
C3 C4 C5 O3 -177.6(2) . .
C3 C4 N1 C4 -1.22(16) . 4
C5 C4 N1 C4 179.9(2) . 4
C3 C4 N1 Cd1 178.78(16) . 1_445
C5 C4 N1 Cd1 -0.1(2) . 1_445
O1 C1 O1 Cd1 0.0 4 .
C2 C1 O1 Cd1 180.0 . .
N1 Cd1 O1 C1 180.0 1_665 .
O2 Cd1 O1 C1 78.34(10) 5_675 .
O2 Cd1 O1 C1 -108.10(10) 2_764 .
O3 Cd1 O1 C1 -25.15(15) 4_665 .
O3 Cd1 O1 C1 162.44(11) 1_665 .
O1 Cd1 O1 C1 0.0 4 .
O3 C5 O2 Cd1 -143.0(4) . 3_675
C4 C5 O2 Cd1 38.4(6) . 3_675
O2 C5 O3 Cd1 179.7(2) . 1_445
C4 C5 O3 Cd1 -1.7(3) . 1_445
