#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207104.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_7207104
loop_
_publ_author_name
'Tan, Xin'
'Zhan, Jixian'
'Zhang, Jianyong'
'Jiang, Long'
'Pan, Mei'
'Su, Cheng-Yong'
_publ_section_title
;
 Axially chiral metal--organic frameworks produced from spontaneous
 resolution with an achiral pyridyl dicarboxylate ligand
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              63
_journal_paper_doi               10.1039/c1ce05995e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C13 H11 Cd N O6'
_chemical_formula_sum            'C13 H11 Cd N O6'
_chemical_formula_weight         389.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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            6
_cell_length_a                   10.5544(2)
_cell_length_b                   10.5544(2)
_cell_length_c                   20.4446(6)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.78
_cell_volume                     1972.32(8)
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7819
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.8493
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0177
_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)+(0.0136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0337
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                2759
_reflns_number_total             2933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05995e.txt
_cod_data_source_block           P-Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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        1972.31(8)
_cod_original_sg_symbol_Hall     P61
_cod_original_sg_symbol_H-M      P6(1)
_cod_database_code               7207104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, 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
Cd1 Cd 1.445024(17) 0.206589(16) 1.031443(12) 0.02589(5) Uani 1 1 d .
O2W O 1.5172(2) 0.2437(2) 0.92256(9) 0.0476(5) Uani 1 1 d .
H2WA H 1.6066 0.2822 0.9116 0.071 Uiso 1 1 d R
H2WB H 1.4634 0.1838 0.8932 0.071 Uiso 1 1 d R
O1W O 1.3727(2) 0.1881(2) 1.13757(9) 0.0372(4) Uani 1 1 d .
H1WA H 1.2908 0.1834 1.1439 0.056 Uiso 1 1 d R
H1WB H 1.4367 0.2508 1.1632 0.056 Uiso 1 1 d R
O3 O 0.80774(19) 0.42305(18) 0.88528(8) 0.0369(4) Uani 1 1 d .
O4 O 1.04931(19) 0.52953(18) 0.87967(10) 0.0471(5) Uani 1 1 d .
N1 N 0.4117(2) -0.2534(2) 0.88828(9) 0.0276(4) Uani 1 1 d .
C1 C 1.0514(2) 0.1758(2) 0.96575(10) 0.0239(5) Uani 1 1 d .
C2 C 1.0491(2) 0.3015(2) 0.94784(10) 0.0260(5) Uani 1 1 d .
H2 H 1.1310 0.3929 0.9550 0.031 Uiso 1 1 calc R
C3 C 0.9247(2) 0.2912(2) 0.91924(10) 0.0234(4) Uani 1 1 d .
C4 C 0.8020(2) 0.1541(2) 0.90974(10) 0.0249(5) Uani 1 1 d .
H4 H 0.7182 0.1475 0.8914 0.030 Uiso 1 1 calc R
C5 C 0.8021(2) 0.0258(2) 0.92730(10) 0.0225(4) Uani 1 1 d .
C6 C 0.9288(2) 0.0390(2) 0.95505(10) 0.0239(5) Uani 1 1 d .
H6 H 0.9314 -0.0449 0.9666 0.029 Uiso 1 1 calc R
C7 C 0.6694(2) -0.1191(2) 0.91359(10) 0.0245(5) Uani 1 1 d .
C12 C 1.1907(3) 0.1902(3) 0.99337(11) 0.0259(5) Uani 1 1 d .
C8 C 0.5346(2) -0.1289(2) 0.90301(10) 0.0277(5) Uani 1 1 d .
H8 H 0.5295 -0.0438 0.9064 0.033 Uiso 1 1 calc R
C9 C 0.4177(3) -0.3769(3) 0.88516(11) 0.0329(5) Uani 1 1 d .
H9 H 0.3333 -0.4639 0.8746 0.039 Uiso 1 1 calc R
C10 C 0.5459(3) -0.3795(3) 0.89711(13) 0.0399(6) Uani 1 1 d .
H10 H 0.5466 -0.4672 0.8962 0.048 Uiso 1 1 calc R
O1 O 1.29443(17) 0.31556(18) 1.00820(7) 0.0327(4) Uani 1 1 d .
O2 O 1.20130(18) 0.07762(19) 0.99896(8) 0.0364(4) Uani 1 1 d .
C11 C 0.6720(3) -0.2497(3) 0.91029(11) 0.0336(5) Uani 1 1 d .
H11 H 0.7594 -0.2492 0.9170 0.040 Uiso 1 1 calc R
C13 C 0.9267(2) 0.4263(2) 0.89369(10) 0.0268(5) Uani 1 1 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
O4 Cd1 O1W 92.01(7) 6_645 .
O4 Cd1 N1 96.18(7) 6_645 6_655
O1W Cd1 N1 91.10(7) . 6_655
O4 Cd1 O2W 92.80(8) 6_645 .
O1W Cd1 O2W 175.02(7) . .
N1 Cd1 O2W 87.12(7) 6_655 .
O4 Cd1 O2 107.98(6) 6_645 .
O1W Cd1 O2 89.80(6) . .
N1 Cd1 O2 155.77(6) 6_655 .
O2W Cd1 O2 89.92(7) . .
O4 Cd1 O1 163.03(6) 6_645 .
O1W Cd1 O1 87.49(6) . .
N1 Cd1 O1 100.79(6) 6_655 .
O2W Cd1 O1 88.28(6) . .
O2 Cd1 O1 55.06(6) . .
O4 Cd1 C12 135.39(7) 6_645 .
O1W Cd1 C12 89.38(7) . .
N1 Cd1 C12 128.38(7) 6_655 .
O2W Cd1 C12 88.08(7) . .
O2 Cd1 C12 27.41(7) . .
O1 Cd1 C12 27.68(6) . .
Cd1 O2W H2WA 121.7 . .
Cd1 O2W H2WB 120.7 . .
H2WA O2W H2WB 109.8 . .
Cd1 O1W H1WA 116.0 . .
Cd1 O1W H1WB 114.8 . .
H1WA O1W H1WB 109.9 . .
C13 O4 Cd1 153.10(17) . 5_674
C9 N1 C8 118.1(2) . .
C9 N1 Cd1 124.19(15) . 5_564
C8 N1 Cd1 117.60(15) . 5_564
C2 C1 C6 119.9(2) . .
C2 C1 C12 118.9(2) . .
C6 C1 C12 121.1(2) . .
C1 C2 C3 120.2(2) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 119.5(2) . .
C2 C3 C13 120.3(2) . .
C4 C3 C13 120.00(19) . .
C3 C4 C5 121.2(2) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 118.2(2) . .
C6 C5 C7 122.6(2) . .
C4 C5 C7 119.14(19) . .
C1 C6 C5 121.0(2) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C11 116.3(2) . .
C8 C7 C5 120.4(2) . .
C11 C7 C5 123.3(2) . .
O2 C12 O1 122.0(2) . .
O2 C12 C1 118.9(2) . .
O1 C12 C1 119.1(2) . .
O2 C12 Cd1 58.68(11) . .
O1 C12 Cd1 63.42(11) . .
C1 C12 Cd1 174.34(15) . .
N1 C8 C7 124.2(2) . .
N1 C8 H8 117.9 . .
C7 C8 H8 117.9 . .
N1 C9 C10 122.1(2) . .
N1 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C11 C10 C9 118.8(2) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C12 O1 Cd1 88.90(13) . .
C12 O2 Cd1 93.90(14) . .
C10 C11 C7 120.3(2) . .
C10 C11 H11 119.8 . .
C7 C11 H11 119.8 . .
O4 C13 O3 125.8(2) . .
O4 C13 C3 115.2(2) . .
O3 C13 C3 118.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.1864(17) 6_645
Cd1 O1W 2.2759(18) .
Cd1 N1 2.2989(19) 6_655
Cd1 O2W 2.3218(19) .
Cd1 O2 2.3259(16) .
Cd1 O1 2.4296(16) .
Cd1 C12 2.716(2) .
O2W H2WA 0.8500 .
O2W H2WB 0.8502 .
O1W H1WA 0.8500 .
O1W H1WB 0.8502 .
O3 C13 1.251(3) .
O4 C13 1.238(3) .
O4 Cd1 2.1864(17) 5_674
N1 C9 1.338(3) .
N1 C8 1.340(3) .
N1 Cd1 2.2989(19) 5_564
C1 C2 1.388(3) .
C1 C6 1.392(3) .
C1 C12 1.510(3) .
C2 C3 1.391(3) .
C2 H2 0.9300 .
C3 C4 1.391(3) .
C3 C13 1.509(3) .
C4 C5 1.402(3) .
C4 H4 0.9300 .
C5 C6 1.394(3) .
C5 C7 1.496(3) .
C6 H6 0.9300 .
C7 C8 1.390(3) .
C7 C11 1.395(3) .
C12 O2 1.253(3) .
C12 O1 1.262(3) .
C8 H8 0.9300 .
C9 C10 1.388(4) .
C9 H9 0.9300 .
C10 C11 1.377(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
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 H1WA O2 0.85 1.92 2.761(2) 170.9 6_545
O1W H1WB O3 0.85 1.84 2.688(2) 179.0 2_755
O2W H2WA O3 0.85 1.96 2.786(3) 163.0 1_655
O2W H2WB O1 0.85 1.95 2.792(3) 167.8 5_664
