#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208159.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_7208159
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            'C8 H10 Cd O5'
_chemical_formula_weight         298.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2264(3)
_cell_length_b                   7.7926(3)
_cell_length_c                   25.4538(9)
_cell_measurement_reflns_used    3547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8537
_cell_measurement_theta_min      2.3432
_cell_volume                     1830.07(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4426
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED(Oxford Diffraction 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.667
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1616
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0347
_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)+(0.0410P)²+5.8103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                1473
_reflns_number_total             1616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06415d.txt
_cod_data_source_block           1008-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pbca
_cod_database_code               7208159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.34016(3) 0.92481(4) 0.463485(13) 0.01275(15) Uani 1 1 d . . .
O1 O 0.3392(3) 0.6314(5) 0.44897(14) 0.0168(7) Uani 1 1 d . . .
O2 O 0.3320(4) 0.4212(4) 0.39223(16) 0.0244(8) Uani 1 1 d . . .
O3 O 0.5780(3) 0.8431(4) 0.47753(12) 0.0155(7) Uani 1 1 d . . .
O4 O 0.7540(3) 0.6583(4) 0.45648(12) 0.0198(8) Uani 1 1 d . . .
O5 O 0.4713(4) 1.1071(4) 0.40438(14) 0.0213(8) Uani 1 1 d . . .
C1 C 0.4818(5) 0.6598(6) 0.37106(18) 0.0150(9) Uani 1 1 d U B .
C2 C 0.5986(5) 0.7430(6) 0.38875(17) 0.0145(9) Uani 1 1 d U B .
C3 C 0.7013(4) 0.8340(5) 0.35177(13) 0.0199(9) Uani 1 1 d U . .
H3A H 0.7306 0.9419 0.3675 0.024 Uiso 0.80 1 calc PR A 1
H3B H 0.7876 0.7643 0.3473 0.024 Uiso 0.80 1 calc PR A 1
H3C H 0.8006 0.8102 0.3620 0.024 Uiso 0.20 1 d PR A 2
H3D H 0.6859 0.9569 0.3540 0.024 Uiso 0.20 1 d PR A 2
C4A C 0.6367(8) 0.8693(11) 0.2988(3) 0.0302(11) Uani 0.80 1 d PU B 1
H4A H 0.5737 0.9685 0.3015 0.036 Uiso 0.80 1 calc PR B 1
H4B H 0.7142 0.8980 0.2746 0.036 Uiso 0.80 1 calc PR B 1
C4B C 0.679(3) 0.778(5) 0.2944(11) 0.0302(11) Uani 0.20 1 d PU B 2
H4C H 0.7363 0.8493 0.2708 0.036 Uiso 0.20 1 calc PR B 2
H4D H 0.7072 0.6593 0.2895 0.036 Uiso 0.20 1 calc PR B 2
C5A C 0.5539(8) 0.7268(10) 0.2770(3) 0.0294(11) Uani 0.80 1 d PU B 1
H5A H 0.6206 0.6356 0.2675 0.035 Uiso 0.80 1 calc PR B 1
H5B H 0.5066 0.7651 0.2451 0.035 Uiso 0.80 1 calc PR B 1
C5B C 0.504(3) 0.805(4) 0.2837(11) 0.0294(11) Uani 0.20 1 d PU B 2
H5C H 0.4697 0.9137 0.2975 0.035 Uiso 0.20 1 calc PR B 2
H5D H 0.4809 0.7982 0.2465 0.035 Uiso 0.20 1 calc PR B 2
C6 C 0.4400(4) 0.6544(5) 0.31380(13) 0.0264(10) Uani 1 1 d RU . .
H6A H 0.4214 0.5362 0.3040 0.032 Uiso 0.80 1 d PR A 1
H6B H 0.3505 0.7179 0.3092 0.032 Uiso 0.80 1 d PR A 1
H6C H 0.4739 0.5480 0.2983 0.032 Uiso 0.20 1 d PR A 2
H6D H 0.3353 0.6578 0.3106 0.032 Uiso 0.20 1 d PR A 2
C7 C 0.3811(5) 0.5642(6) 0.40607(19) 0.0162(9) Uani 1 1 d U . .
C8 C 0.6446(5) 0.7470(6) 0.44517(18) 0.0129(9) Uani 1 1 d U . .
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'
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 O3 96.58(12) 4_466 .
O4 Cd1 O1 82.00(12) 4_466 .
O3 Cd1 O1 75.90(11) . .
O4 Cd1 O1 95.15(12) 4_466 8_665
O3 Cd1 O1 152.32(12) . 8_665
O1 Cd1 O1 130.68(9) . 8_665
O4 Cd1 O5 154.82(12) 4_466 .
O3 Cd1 O5 77.36(12) . .
O1 Cd1 O5 119.13(12) . .
O1 Cd1 O5 81.38(12) 8_665 .
O4 Cd1 O2 116.03(12) 4_466 8_665
O3 Cd1 O2 137.56(12) . 8_665
O1 Cd1 O2 82.29(12) . 8_665
O1 Cd1 O2 54.77(11) 8_665 8_665
O5 Cd1 O2 82.37(12) . 8_665
O4 Cd1 O3 76.79(11) 4_466 5_676
O3 Cd1 O3 79.50(12) . 5_676
O1 Cd1 O3 145.23(12) . 5_676
O1 Cd1 O3 78.92(11) 8_665 5_676
O5 Cd1 O3 78.07(12) . 5_676
O2 Cd1 O3 131.87(11) 8_665 5_676
O4 Cd1 C7 109.26(13) 4_466 8_665
O3 Cd1 C7 154.15(13) . 8_665
O1 Cd1 C7 107.70(13) . 8_665
O1 Cd1 C7 27.63(13) 8_665 8_665
O5 Cd1 C7 78.81(12) . 8_665
O2 Cd1 C7 27.28(13) 8_665 8_665
O3 Cd1 C7 105.19(13) 5_676 8_665
C8 O3 Cd1 121.4(3) . .
C8 O3 Cd1 132.7(3) . 5_676
Cd1 O3 Cd1 100.50(12) . 5_676
O4 C8 O3 124.3(4) . .
O4 C8 C2 115.8(4) . .
O3 C8 C2 119.8(4) . .
C1 C2 C8 124.2(4) . .
C1 C2 C3 121.6(4) . .
C8 C2 C3 114.2(4) . .
C2 C1 C7 123.0(4) . .
C2 C1 C6 123.1(4) . .
C7 C1 C6 113.9(4) . .
C4A C3 C2 113.4(4) . .
C4A C3 C4B 31.2(12) . .
C2 C3 C4B 112.1(12) . .
C4A C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4B C3 H3A 132.4 . .
C4A C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
C4B C3 H3B 80.7 . .
H3A C3 H3B 107.7 . .
C4A C3 H3C 130.7 . .
C2 C3 H3C 109.5 . .
C4B C3 H3C 109.0 . .
H3A C3 H3C 77.9 . .
H3B C3 H3C 31.8 . .
C4A C3 H3D 79.3 . .
C2 C3 H3D 109.5 . .
C4B C3 H3D 108.4 . .
H3A C3 H3D 32.9 . .
H3B C3 H3D 132.8 . .
H3C C3 H3D 108.1 . .
C1 C6 C5B 111.5(11) . .
C1 C6 C5A 114.1(4) . .
C5B C6 C5A 29.9(12) . .
C1 C6 H6A 108.7 . .
C5B C6 H6A 132.2 . .
C5A C6 H6A 108.4 . .
C1 C6 H6B 108.7 . .
C5B C6 H6B 82.8 . .
C5A C6 H6B 109.0 . .
H6A C6 H6B 107.6 . .
C1 C6 H6C 109.6 . .
C5B C6 H6C 109.2 . .
C5A C6 H6C 81.0 . .
H6A C6 H6C 30.7 . .
H6B C6 H6C 131.4 . .
C1 C6 H6D 109.5 . .
C5B C6 H6D 108.8 . .
C5A C6 H6D 129.0 . .
H6A C6 H6D 80.1 . .
H6B C6 H6D 29.3 . .
H6C C6 H6D 108.1 . .
C7 O2 Cd1 90.9(3) . 8_655
C7 O1 Cd1 122.9(3) . .
C7 O1 Cd1 93.8(3) . 8_655
Cd1 O1 Cd1 131.09(14) . 8_655
O2 C7 O1 119.9(5) . .
O2 C7 C1 120.2(4) . .
O1 C7 C1 119.9(4) . .
O2 C7 Cd1 61.8(3) . 8_655
O1 C7 Cd1 58.5(2) . 8_655
C1 C7 Cd1 170.1(3) . 8_655
C8 O4 Cd1 129.9(3) . 4_566
C5A C4A C3 114.3(6) . .
C5A C4A H4A 108.7 . .
C3 C4A H4A 108.7 . .
C5A C4A H4B 108.7 . .
C3 C4A H4B 108.7 . .
H4A C4A H4B 107.6 . .
C4A C5A C6 114.3(6) . .
C4A C5A H5A 108.7 . .
C6 C5A H5A 108.7 . .
C4A C5A H5B 108.7 . .
C6 C5A H5B 108.7 . .
H5A C5A H5B 107.6 . .
C3 C4B C5B 104(2) . .
C3 C4B H4D 110.9 . .
C5B C4B H4D 110.9 . .
C3 C4B H4C 110.9 . .
C5B C4B H4C 110.9 . .
H4D C4B H4C 108.9 . .
C6 C5B C4B 101(2) . .
C6 C5B H5C 111.5 . .
C4B C5B H5C 111.5 . .
C6 C5B H5D 111.5 . .
C4B C5B H5D 111.5 . .
H5C C5B H5D 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.281(3) 4_466
Cd1 O3 2.313(3) .
Cd1 O1 2.316(4) .
Cd1 O1 2.338(3) 8_665
Cd1 O5 2.397(3) .
Cd1 O2 2.411(4) 8_665
Cd1 O3 2.469(3) 5_676
Cd1 C7 2.735(5) 8_665
O3 C8 1.271(6) .
O3 Cd1 2.469(3) 5_676
C8 O4 1.257(5) .
C8 C2 1.498(6) .
C2 C1 1.336(7) .
C2 C3 1.512(6) .
C1 C7 1.488(6) .
C1 C6 1.508(6) .
C3 C4A 1.500(8) .
C3 C4B 1.54(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C3 H3D 0.9700 .
C6 C5B 1.52(3) .
C6 C5A 1.517(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C6 H6D 0.9700 .
O2 C7 1.254(6) .
O2 Cd1 2.411(4) 8_655
O1 C7 1.271(6) .
O1 Cd1 2.338(3) 8_655
C7 Cd1 2.735(5) 8_655
O4 Cd1 2.281(3) 4_566
C4A C5A 1.457(11) .
C4A H4A 0.9700 .
C4A H4B 0.9700 .
C5A H5A 0.9700 .
C5A H5B 0.9700 .
C4B C5B 1.66(4) .
C4B H4D 0.9700 .
C4B H4C 0.9700 .
C5B H5C 0.9700 .
C5B H5D 0.9700 .
