#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208160.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_7208160
loop_
_publ_author_name
'Gong, Yun'
'Wu, Tao'
'Lin, Jianhua'
'Wang, Baoshan'
_publ_section_title
;
 Metal--organic frameworks built from achiral
 cyclohex-1-ene-1,2-dicarboxylate: syntheses, structures and
 photoluminescence properties
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5649
_journal_paper_doi               10.1039/c2ce06415d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H42 Cd2 N4 O13'
_chemical_formula_weight         1011.50
_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           'CrysAlis RED(Oxford Diffraction 2007)'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.844(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1516(5)
_cell_length_b                   10.0138(3)
_cell_length_c                   17.5544(5)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8630
_cell_measurement_theta_min      2.4328
_cell_volume                     2033.33(13)
_computing_cell_refinement       'CrysAlis RED(Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD(Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur/Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8134
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED(Oxford Diffraction 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0242
_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)+(0.0417P)²+0.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                2738
_reflns_number_total             3217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06415d.txt
_cod_data_source_block           1116-8
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2033.33(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7208160
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 0.207278(18) 0.06282(2) 0.124668(11) 0.02715(9) Uani 1 1 d .
N1 N 0.3456(2) 0.2323(2) 0.13458(13) 0.0323(6) Uani 1 1 d .
N2 N 0.2709(2) 0.0574(2) 0.01076(14) 0.0354(6) Uani 1 1 d .
O1 O 0.30210(18) 0.0069(2) 0.25364(11) 0.0359(5) Uani 1 1 d .
O2 O 0.4169(2) -0.0802(2) 0.19106(12) 0.0488(6) Uani 1 1 d .
O3 O 0.38497(18) -0.2783(2) 0.31693(11) 0.0371(5) Uani 1 1 d .
O4 O 0.46296(18) -0.3119(2) 0.44532(11) 0.0384(5) Uani 1 1 d .
O5 O 0.1090(2) -0.1322(2) 0.09680(12) 0.0425(6) Uani 1 1 d .
O6 O 0.2687(2) 0.6781(2) 0.14624(12) 0.0515(6) Uani 1 1 d .
O7 O 0.6216(8) 0.7220(9) 0.2447(4) 0.137(3) Uani 0.50 1 d P
C1 C 0.4978(3) -0.0300(3) 0.32890(16) 0.0287(7) Uani 1 1 d .
C2 C 0.5235(2) -0.1191(3) 0.38864(16) 0.0276(6) Uani 1 1 d .
C3 C 0.6200(3) -0.0985(3) 0.46541(18) 0.0405(8) Uani 1 1 d .
H3A H 0.6786 -0.1662 0.4694 0.049 Uiso 1 1 calc R
H3B H 0.5898 -0.1109 0.5101 0.049 Uiso 1 1 calc R
C4 C 0.6760(3) 0.0374(3) 0.4725(2) 0.0523(10) Uani 1 1 d .
H4A H 0.6307 0.1010 0.4920 0.063 Uiso 1 1 calc R
H4B H 0.7526 0.0332 0.5112 0.063 Uiso 1 1 calc R
C5 C 0.6857(3) 0.0849(4) 0.3935(2) 0.0573(11) Uani 1 1 d .
H5A H 0.7339 0.0235 0.3751 0.069 Uiso 1 1 calc R
H5B H 0.7225 0.1719 0.4004 0.069 Uiso 1 1 calc R
C6 C 0.5677(3) 0.0943(3) 0.3310(2) 0.0409(8) Uani 1 1 d .
H6A H 0.5263 0.1704 0.3429 0.049 Uiso 1 1 calc R
H6B H 0.5774 0.1085 0.2788 0.049 Uiso 1 1 calc R
C7 C 0.3978(3) -0.0401(3) 0.25304(17) 0.0308(7) Uani 1 1 d .
C8 C 0.4534(2) -0.2432(3) 0.38268(15) 0.0278(7) Uani 1 1 d .
C9 C 0.3771(3) 0.3211(3) 0.19318(18) 0.0412(8) Uani 1 1 d .
H9 H 0.3395 0.3209 0.2320 0.049 Uiso 1 1 calc R
C10 C 0.4638(3) 0.4142(4) 0.1993(2) 0.0545(10) Uani 1 1 d .
H10 H 0.4828 0.4763 0.2407 0.065 Uiso 1 1 calc R
C11 C 0.5200(4) 0.4129(4) 0.1439(2) 0.0569(10) Uani 1 1 d .
H11 H 0.5796 0.4734 0.1478 0.068 Uiso 1 1 calc R
C12 C 0.4897(3) 0.3211(4) 0.0802(2) 0.0452(8) Uani 1 1 d .
C13 C 0.5422(3) 0.3152(4) 0.0182(2) 0.0586(10) Uani 1 1 d .
H13 H 0.6016 0.3744 0.0194 0.070 Uiso 1 1 calc R
C14 C 0.5091(3) 0.2278(4) -0.0415(2) 0.0602(11) Uani 1 1 d .
H14 H 0.5471 0.2254 -0.0801 0.072 Uiso 1 1 calc R
C15 C 0.4154(3) 0.1370(4) -0.04713(19) 0.0458(9) Uani 1 1 d .
C16 C 0.3731(4) 0.0474(4) -0.1111(2) 0.0612(11) Uani 1 1 d .
H16 H 0.4079 0.0421 -0.1513 0.073 Uiso 1 1 calc R
C17 C 0.2812(4) -0.0313(5) -0.1136(2) 0.0655(12) Uani 1 1 d .
H17 H 0.2511 -0.0892 -0.1564 0.079 Uiso 1 1 calc R
C18 C 0.2320(4) -0.0245(4) -0.05121(19) 0.0508(9) Uani 1 1 d .
H18 H 0.1695 -0.0795 -0.0533 0.061 Uiso 1 1 calc R
C19 C 0.3616(3) 0.1383(3) 0.01311(17) 0.0339(7) Uani 1 1 d .
C20 C 0.4001(3) 0.2318(3) 0.07861(17) 0.0322(7) 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
O5 Cd1 O1 94.34(8) . .
O5 Cd1 O3 112.78(8) . 2
O1 Cd1 O3 84.05(7) . 2
O5 Cd1 N2 94.88(9) . .
O1 Cd1 N2 129.92(8) . .
O3 Cd1 N2 135.19(8) 2 .
O5 Cd1 N1 162.63(9) . .
O1 Cd1 N1 88.37(8) . .
O3 Cd1 N1 84.55(8) 2 .
N2 Cd1 N1 70.57(8) . .
O5 Cd1 O4 91.45(7) . 2
O1 Cd1 O4 136.89(7) . 2
O3 Cd1 O4 54.64(6) 2 2
N2 Cd1 O4 91.90(8) . 2
N1 Cd1 O4 98.28(8) . 2
O5 Cd1 C8 106.36(9) . 2
O1 Cd1 C8 111.05(8) . 2
O3 Cd1 C8 27.18(6) 2 2
N2 Cd1 C8 113.12(8) . 2
N1 Cd1 C8 88.53(9) . 2
O4 Cd1 C8 27.78(7) 2 2
O3 C8 O4 120.3(3) . .
O3 C8 C2 120.2(2) . .
O4 C8 C2 119.4(2) . .
O3 C8 Cd1 59.43(14) . 2_545
O4 C8 Cd1 61.97(15) . 2_545
C2 C8 Cd1 168.8(2) . 2_545
C18 N2 C19 118.4(3) . .
C18 N2 Cd1 125.6(2) . .
C19 N2 Cd1 115.76(19) . .
C8 O4 Cd1 90.24(16) . 2_545
C7 O1 Cd1 105.76(17) . .
C9 N1 C20 118.7(3) . .
C9 N1 Cd1 124.8(2) . .
C20 N1 Cd1 116.34(19) . .
C8 O3 Cd1 93.39(16) . 2_545
O2 C7 O1 123.2(3) . .
O2 C7 C1 118.5(3) . .
O1 C7 C1 117.7(3) . .
C2 C1 C6 122.6(3) . .
C2 C1 C7 125.4(3) . .
C6 C1 C7 112.0(2) . .
C1 C2 C8 120.6(3) . .
C1 C2 C3 122.8(3) . .
C8 C2 C3 116.6(2) . .
C11 C10 C9 118.5(3) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N2 C19 C15 122.2(3) . .
N2 C19 C20 118.2(3) . .
C15 C19 C20 119.6(3) . .
C2 C3 C4 113.9(3) . .
C2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
C2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C1 C6 C5 111.6(3) . .
C1 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
C1 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C19 C15 C16 117.8(3) . .
C19 C15 C14 119.0(3) . .
C16 C15 C14 123.1(3) . .
N1 C9 C10 123.0(3) . .
N1 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
N1 C20 C12 122.5(3) . .
N1 C20 C19 118.2(3) . .
C12 C20 C19 119.3(3) . .
C20 C12 C11 116.5(3) . .
C20 C12 C13 119.1(3) . .
C11 C12 C13 124.5(3) . .
C10 C11 C12 120.8(3) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C17 C16 C15 119.6(3) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C5 C4 C3 111.7(3) . .
C5 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
C5 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C14 C13 C12 122.2(4) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C16 C17 C18 119.3(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C13 C14 C15 120.8(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
N2 C18 C17 122.7(4) . .
N2 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C4 C5 C6 111.2(3) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.263(2) .
Cd1 O1 2.2733(19) .
Cd1 O3 2.354(2) 2
Cd1 N2 2.355(2) .
Cd1 N1 2.357(2) .
Cd1 O4 2.409(2) 2
Cd1 C8 2.729(3) 2
C8 O3 1.249(3) .
C8 O4 1.272(3) .
C8 C2 1.492(4) .
C8 Cd1 2.729(3) 2_545
O2 C7 1.247(4) .
N2 C18 1.328(4) .
N2 C19 1.358(4) .
O4 Cd1 2.409(2) 2_545
O1 C7 1.257(4) .
N1 C9 1.324(4) .
N1 C20 1.343(4) .
O3 Cd1 2.354(2) 2_545
C7 C1 1.506(4) .
C1 C2 1.338(4) .
C1 C6 1.501(4) .
C2 C3 1.505(4) .
C10 C11 1.349(5) .
C10 C9 1.386(5) .
C10 H10 0.9300 .
C19 C15 1.403(4) .
C19 C20 1.445(4) .
C3 C4 1.509(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C6 C5 1.518(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C15 C16 1.406(5) .
C15 C14 1.437(5) .
C9 H9 0.9300 .
C20 C12 1.402(4) .
C12 C11 1.406(5) .
C12 C13 1.422(5) .
C11 H11 0.9300 .
C16 C17 1.356(6) .
C16 H16 0.9300 .
C4 C5 1.505(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C13 C14 1.329(5) .
C13 H13 0.9300 .
C17 C18 1.401(5) .
C17 H17 0.9300 .
C14 H14 0.9300 .
C18 H18 0.9300 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
