#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006678.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_7006678
loop_
_publ_author_name
'Thirumurugan, A.'
'Avinash, M. B.'
'Rao, C. N. R.'
_publ_section_title
;
 1, 2-, 1, 3- and 1, 4-Cyclohexanedicarboxylates of Cd and Mn with
 chain and layered structures.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              221
_journal_page_last               228
_journal_paper_doi               10.1039/b512843a
_journal_year                    2006
_chemical_formula_sum            'C18 H20 Cd N2 O5'
_chemical_formula_weight         456.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3563(4)
_cell_length_b                   11.8464(3)
_cell_length_c                   18.3098(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3735.22(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens Smart-CCD'
_diffrn_measurement_method       'w scans'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7651
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00117(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0300
_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)+(0.0394P)²+10.4253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2438
_reflns_number_total             2676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512843a.txt
_cod_data_source_block           sadcompoundII
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        C18H20CdN2O5
_cod_database_code               7006678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2154(2) 0.4861(4) 0.5283(2) 0.0483(10) Uani 1 1 d . . .
H1 H 0.2564 0.5334 0.5455 0.058 Uiso 1 1 calc R . .
C2 C 0.2175(3) 0.3756(4) 0.5516(2) 0.0577(12) Uani 1 1 d . . .
H2 H 0.2591 0.3485 0.5838 0.069 Uiso 1 1 calc R . .
C3 C 0.1566(3) 0.3064(4) 0.5263(3) 0.0593(12) Uani 1 1 d . . .
H3 H 0.1565 0.2313 0.5411 0.071 Uiso 1 1 calc R . .
C4 C 0.0960(3) 0.3482(3) 0.4791(2) 0.0523(11) Uani 1 1 d . . .
H4 H 0.0543 0.3020 0.4620 0.063 Uiso 1 1 calc R . .
C5 C 0.0974(2) 0.4607(3) 0.4569(2) 0.0363(8) Uani 1 1 d . . .
C6 C 0.0344(2) 0.5108(3) 0.4049(2) 0.0385(9) Uani 1 1 d . . .
C7 C -0.0279(3) 0.4481(4) 0.3726(3) 0.0599(12) Uani 1 1 d . . .
H7 H -0.0319 0.3719 0.3838 0.072 Uiso 1 1 calc R . .
C8 C -0.0844(3) 0.4994(5) 0.3236(3) 0.0704(14) Uani 1 1 d . . .
H8 H -0.1258 0.4576 0.3006 0.084 Uiso 1 1 calc R . .
C9 C -0.0787(3) 0.6123(4) 0.3094(3) 0.0636(13) Uani 1 1 d . . .
H9 H -0.1163 0.6488 0.2771 0.076 Uiso 1 1 calc R . .
C10 C -0.0159(3) 0.6703(4) 0.3441(3) 0.0542(11) Uani 1 1 d . . .
H10 H -0.0122 0.7472 0.3349 0.065 Uiso 1 1 calc R . .
C11 C 0.1416(3) 0.8638(4) 0.3262(2) 0.0485(10) Uani 1 1 d . . .
C12 C 0.1316(4) 0.9412(4) 0.2588(3) 0.0730(16) Uani 1 1 d . . .
H12 H 0.0822 0.9158 0.2321 0.088 Uiso 1 1 calc R . .
C13 C 0.1181(4) 1.0579(5) 0.2705(3) 0.091(2) Uani 1 1 d . . .
H13A H 0.1609 1.0869 0.3045 0.109 Uiso 1 1 calc R . .
H13B H 0.0714 1.0649 0.2943 0.109 Uiso 1 1 calc R . .
C14 C 0.1891(3) 0.9157(4) 0.2056(3) 0.0716(15) Uani 1 1 d . . .
H14A H 0.1823 0.8380 0.1892 0.086 Uiso 1 1 calc R . .
H14B H 0.2414 0.9231 0.2311 0.086 Uiso 1 1 calc R . .
C15 C 0.1804(5) 0.9927(5) 0.1390(3) 0.108(3) Uani 1 1 d . . .
H15A H 0.2287 0.9904 0.1175 0.130 Uiso 1 1 calc R . .
H15B H 0.1405 0.9610 0.1030 0.130 Uiso 1 1 calc R . .
C16 C 0.1092(4) 1.1319(4) 0.2026(3) 0.0747(16) Uani 1 1 d . . .
H16A H 0.0564 1.1246 0.1786 0.090 Uiso 1 1 calc R . .
H16B H 0.1166 1.2098 0.2181 0.090 Uiso 1 1 calc R . .
C17 C 0.1616(3) 1.1076(5) 0.1492(3) 0.0726(15) Uani 1 1 d . . .
H17 H 0.2108 1.1385 0.1729 0.087 Uiso 1 1 calc R . .
C18 C 0.1486(2) 1.1741(3) 0.0780(2) 0.0415(9) Uani 1 1 d . . .
N1 N 0.15669(17) 0.5284(3) 0.48186(17) 0.0379(7) Uani 1 1 d . . .
N2 N 0.03996(18) 0.6217(3) 0.39048(17) 0.0412(8) Uani 1 1 d . . .
O1 O 0.1115(2) 0.8912(3) 0.38145(16) 0.0665(9) Uani 1 1 d . . .
O2 O 0.1752(2) 0.7711(3) 0.32332(18) 0.0619(9) Uani 1 1 d . . .
O3 O 0.08368(17) 1.2100(2) 0.05209(18) 0.0534(8) Uani 1 1 d . . .
O4 O 0.20694(15) 1.1915(3) 0.04472(15) 0.0468(7) Uani 1 1 d . . .
O100 O 0.0693(3) 1.0795(4) 0.4635(4) 0.1018(18) Uani 1 1 d . . .
Cd1 Cd 0.153371(15) 0.71639(2) 0.442139(13) 0.03317(16) Uani 1 1 d . . .
H101 H 0.078(3) 1.015(6) 0.428(3) 0.10(2) Uiso 1 1 d . . .
H102 H 0.040(3) 1.051(5) 0.480(3) 0.05(2) Uiso 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
_geom_angle_publ_flag
N1 C1 C2 122.8(4) . . ?
C3 C2 C1 118.3(4) . . ?
C4 C3 C2 119.8(4) . . ?
C3 C4 C5 119.4(4) . . ?
N1 C5 C4 120.8(4) . . ?
N1 C5 C6 117.0(3) . . ?
C4 C5 C6 122.2(3) . . ?
N2 C6 C7 120.8(4) . . ?
N2 C6 C5 116.9(3) . . ?
C7 C6 C5 122.4(4) . . ?
C6 C7 C8 119.6(4) . . ?
C9 C8 C7 119.4(4) . . ?
C8 C9 C10 118.2(4) . . ?
N2 C10 C9 123.2(4) . . ?
O1 C11 O2 120.9(4) . . ?
O1 C11 C12 119.0(4) . . ?
O2 C11 C12 120.0(4) . . ?
O1 C11 Cd1 62.1(2) . . ?
O2 C11 Cd1 58.7(2) . . ?
C12 C11 Cd1 176.5(3) . . ?
C13 C12 C14 115.2(5) . . ?
C13 C12 C11 117.7(4) . . ?
C14 C12 C11 112.5(4) . . ?
C12 C13 C16 116.1(5) . . ?
C12 C14 C15 113.0(4) . . ?
C17 C15 C14 118.2(5) . . ?
C17 C16 C13 115.6(4) . . ?
C15 C17 C16 117.1(5) . . ?
C15 C17 C18 113.4(5) . . ?
C16 C17 C18 116.1(4) . . ?
O3 C18 O4 120.2(3) . . ?
O3 C18 C17 122.5(4) . . ?
O4 C18 C17 117.3(4) . . ?
C5 N1 C1 118.9(3) . . ?
C5 N1 Cd1 118.4(2) . . ?
C1 N1 Cd1 122.7(2) . . ?
C10 N2 C6 118.8(3) . . ?
C10 N2 Cd1 123.5(3) . . ?
C6 N2 Cd1 117.5(2) . . ?
C11 O1 Cd1 91.0(3) . . ?
C11 O2 Cd1 94.2(3) . . ?
C18 O3 Cd1 85.7(2) . 6_575 ?
C18 O4 Cd1 102.0(2) . 6_575 ?
C18 O4 Cd1 145.5(3) . 4 ?
Cd1 O4 Cd1 108.97(10) 6_575 4 ?
O4 Cd1 N1 102.05(11) 6_576 . ?
O4 Cd1 O2 122.55(12) 6_576 . ?
N1 Cd1 O2 123.38(11) . . ?
O4 Cd1 N2 142.75(10) 6_576 . ?
N1 Cd1 N2 70.06(10) . . ?
O2 Cd1 N2 89.01(12) . . ?
O4 Cd1 O1 92.13(11) 6_576 . ?
N1 Cd1 O1 162.07(12) . . ?
O2 Cd1 O1 53.96(11) . . ?
N2 Cd1 O1 92.01(12) . . ?
O4 Cd1 O4 71.03(10) 6_576 4_545 ?
N1 Cd1 O4 82.41(10) . 4_545 ?
O2 Cd1 O4 81.40(11) . 4_545 ?
N2 Cd1 O4 139.12(10) . 4_545 ?
O1 Cd1 O4 112.92(12) . 4_545 ?
O4 Cd1 O3 52.09(9) 6_576 6_576 ?
N1 Cd1 O3 94.22(10) . 6_576 ?
O2 Cd1 O3 139.75(11) . 6_576 ?
N2 Cd1 O3 91.38(10) . 6_576 ?
O1 Cd1 O3 85.81(10) . 6_576 ?
O4 Cd1 O3 121.02(9) 4_545 6_576 ?
O4 Cd1 C11 108.56(12) 6_576 . ?
N1 Cd1 C11 147.62(12) . . ?
O2 Cd1 C11 27.05(12) . . ?
N2 Cd1 C11 90.85(12) . . ?
O1 Cd1 C11 26.91(12) . . ?
O4 Cd1 C11 97.55(12) 4_545 . ?
O3 Cd1 C11 112.72(12) 6_576 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.340(5) . ?
C1 C2 1.376(6) . ?
C2 C3 1.372(7) . ?
C3 C4 1.367(6) . ?
C4 C5 1.395(5) . ?
C5 N1 1.339(5) . ?
C5 C6 1.481(5) . ?
C6 N2 1.346(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.385(7) . ?
C8 C9 1.368(7) . ?
C9 C10 1.375(6) . ?
C10 N2 1.337(5) . ?
C11 O1 1.239(5) . ?
C11 O2 1.248(5) . ?
C11 C12 1.530(6) . ?
C11 Cd1 2.736(4) . ?
C12 C13 1.423(7) . ?
C12 C14 1.510(7) . ?
C13 C16 1.513(6) . ?
C14 C15 1.516(6) . ?
C15 C17 1.418(7) . ?
C16 C17 1.444(7) . ?
C17 C18 1.515(6) . ?
C18 O3 1.242(5) . ?
C18 O4 1.263(5) . ?
N1 Cd1 2.342(3) . ?
N2 Cd1 2.359(3) . ?
O1 Cd1 2.419(3) . ?
O2 Cd1 2.346(3) . ?
O3 Cd1 2.624(3) 6_575 ?
O4 Cd1 2.269(3) 6_575 ?
O4 Cd1 2.424(3) 4 ?
Cd1 O4 2.269(3) 6_576 ?
Cd1 O4 2.424(3) 4_545 ?
Cd1 O3 2.624(3) 6_576 ?
