#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006679.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_7006679
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            'C48 H54 Cd3 N4 O16'
_chemical_formula_weight         1280.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.4650(10)
_cell_angle_beta                 91.7580(10)
_cell_angle_gamma                111.7710(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9419(2)
_cell_length_b                   11.9987(3)
_cell_length_c                   12.4863(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1205.70(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5149
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0210
_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)+(0.0321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                3118
_reflns_number_total             3440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512843a.txt
_cod_data_source_block           sadcompoundIII
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1205.70(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.0048(4) 0.3952(3) 0.7133(3) 0.0487(8) Uani 1 1 d . . .
H1 H -0.0401 0.3363 0.6469 0.058 Uiso 1 1 calc R . .
C2 C -0.0180(4) 0.5069(4) 0.7306(4) 0.0593(10) Uani 1 1 d . . .
H2 H -0.0785 0.5207 0.6767 0.071 Uiso 1 1 calc R . .
C3 C 0.0481(4) 0.5941(3) 0.8255(4) 0.0555(9) Uani 1 1 d . . .
H3 H 0.0344 0.6688 0.8371 0.067 Uiso 1 1 calc R . .
C4 C 0.1376(4) 0.5723(3) 0.9069(3) 0.0454(8) Uani 1 1 d . . .
C5 C 0.2126(5) 0.6601(3) 1.0106(3) 0.0566(10) Uani 1 1 d . . .
H5 H 0.2006 0.7355 1.0260 0.068 Uiso 1 1 calc R . .
C6 C 0.2984(5) 0.6361(3) 1.0849(3) 0.0549(10) Uani 1 1 d . . .
H6 H 0.3475 0.6960 1.1502 0.066 Uiso 1 1 calc R . .
C7 C 0.3171(4) 0.5193(3) 1.0665(3) 0.0429(8) Uani 1 1 d . . .
C8 C 0.4052(4) 0.4900(3) 1.1417(2) 0.0502(9) Uani 1 1 d . . .
H8 H 0.4590 0.5482 1.2070 0.060 Uiso 1 1 calc R . .
C9 C 0.4129(4) 0.3769(3) 1.1200(3) 0.0490(8) Uani 1 1 d . . .
H9 H 0.4672 0.3552 1.1715 0.059 Uiso 1 1 calc R . .
C10 C 0.3379(4) 0.2931(3) 1.0188(2) 0.0401(7) Uani 1 1 d . . .
H10 H 0.3450 0.2160 1.0041 0.048 Uiso 1 1 calc R . .
C11 C 0.2437(3) 0.4297(2) 0.9658(2) 0.0316(6) Uani 1 1 d . . .
C12 C 0.1537(3) 0.4570(2) 0.8840(2) 0.0330(6) Uani 1 1 d . . .
C21 C 0.2394(3) -0.0158(2) 0.7191(2) 0.0292(6) Uani 1 1 d . . .
C22 C 0.2901(3) -0.1242(3) 0.7089(3) 0.0418(8) Uani 1 1 d . . .
H22 H 0.1901 -0.1981 0.6996 0.050 Uiso 1 1 calc R . .
C23 C 0.3941(4) -0.1196(3) 0.8095(4) 0.0592(10) Uani 1 1 d . . .
H23A H 0.3958 -0.2010 0.8042 0.071 Uiso 1 1 calc R . .
H23B H 0.3454 -0.0988 0.8753 0.071 Uiso 1 1 calc R . .
C24 C 0.5678(3) -0.0256(3) 0.8211(2) 0.0423(7) Uani 1 1 d . . .
H24A H 0.5678 0.0572 0.8381 0.051 Uiso 1 1 calc R . .
H24B H 0.6309 -0.0322 0.8823 0.051 Uiso 1 1 calc R . .
C25 C 0.3724(4) -0.1438(4) 0.6064(3) 0.0768(14) Uani 1 1 d . . .
H25A H 0.3084 -0.1415 0.5435 0.092 Uiso 1 1 calc R . .
H25B H 0.3775 -0.2250 0.5924 0.092 Uiso 1 1 calc R . .
C26 C 0.5442(4) -0.0453(4) 0.6184(3) 0.0596(10) Uani 1 1 d . . .
H26A H 0.5935 -0.0617 0.5518 0.071 Uiso 1 1 calc R . .
H26B H 0.5390 0.0355 0.6275 0.071 Uiso 1 1 calc R . .
C27 C 0.6473(3) -0.0449(3) 0.7169(2) 0.0345(6) Uani 1 1 d . . .
H27 H 0.6476 -0.1284 0.7042 0.041 Uiso 1 1 calc R . .
C28 C 0.8230(3) 0.0430(2) 0.7302(2) 0.0312(6) Uani 1 1 d . . .
C41 C 0.2904(3) 0.2741(2) 0.5589(2) 0.0298(6) Uani 1 1 d . . .
C42 C 0.3977(3) 0.3727(2) 0.5034(2) 0.0281(6) Uani 1 1 d . . .
H42 H 0.3934 0.3324 0.4256 0.034 Uiso 1 1 calc R . .
C43 C 0.5748(3) 0.4325(2) 0.5532(2) 0.0319(6) Uani 1 1 d . . .
H43A H 0.6193 0.3693 0.5480 0.038 Uiso 1 1 calc R . .
H43B H 0.5825 0.4720 0.6308 0.038 Uiso 1 1 calc R . .
C44 C 0.6734(3) 0.5290(2) 0.4927(2) 0.0324(6) Uani 1 1 d . . .
H44A H 0.7851 0.5680 0.5270 0.039 Uiso 1 1 calc R . .
H44B H 0.6725 0.4885 0.4163 0.039 Uiso 1 1 calc R . .
N1 N 0.0879(3) 0.3705(2) 0.7879(2) 0.0357(6) Uani 1 1 d . . .
N2 N 0.2574(3) 0.3184(2) 0.94331(18) 0.0307(5) Uani 1 1 d . . .
O1 O 0.2660(3) 0.0597(2) 0.81040(19) 0.0528(6) Uani 1 1 d . . .
O2 O 0.1689(3) -0.0041(2) 0.6382(2) 0.0582(6) Uani 1 1 d . . .
O3 O 0.9046(2) 0.0802(2) 0.82258(18) 0.0529(6) Uani 1 1 d . . .
O4 O 0.8864(2) 0.07874(18) 0.64788(16) 0.0399(5) Uani 1 1 d . . .
O5 O 0.3300(2) 0.28384(17) 0.65805(16) 0.0391(5) Uani 1 1 d . . .
O6 O 0.1651(2) 0.19301(17) 0.49931(17) 0.0420(5) Uani 1 1 d . . .
O100 O 0.1351(4) 0.2435(3) 0.2751(3) 0.0826(9) Uani 1 1 d . . .
O200 O -0.0512(4) 0.1076(3) 1.0582(2) 0.0757(8) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.0000 0.5000 0.02134(9) Uani 1 2 d S . .
Cd2 Cd 0.15146(2) 0.191968(16) 0.766534(15) 0.02514(8) 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
_geom_angle_publ_flag
N1 C1 C2 122.5(3) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 C12 117.1(3) . . ?
C3 C4 C5 123.7(3) . . ?
C12 C4 C5 119.2(3) . . ?
C6 C5 C4 121.7(3) . . ?
C5 C6 C7 121.5(3) . . ?
C8 C7 C11 117.9(3) . . ?
C8 C7 C6 123.5(3) . . ?
C11 C7 C6 118.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 C10 119.0(3) . . ?
N2 C10 C9 123.0(3) . . ?
N2 C11 C7 121.4(3) . . ?
N2 C11 C12 118.7(2) . . ?
C7 C11 C12 119.9(3) . . ?
N1 C12 C4 122.4(3) . . ?
N1 C12 C11 118.4(2) . . ?
C4 C12 C11 119.1(3) . . ?
O2 C21 O1 120.5(3) . . ?
O2 C21 C22 120.1(3) . . ?
O1 C21 C22 119.4(3) . . ?
C21 C22 C25 111.9(3) . . ?
C21 C22 C23 114.9(3) . . ?
C25 C22 C23 109.9(3) . . ?
C22 C23 C24 112.8(2) . . ?
C27 C24 C23 112.2(3) . . ?
C22 C25 C26 111.9(3) . . ?
C27 C26 C25 110.8(3) . . ?
C28 C27 C26 114.6(3) . . ?
C28 C27 C24 112.4(2) . . ?
C26 C27 C24 110.2(2) . . ?
O3 C28 O4 120.3(3) . . ?
O3 C28 C27 119.5(2) . . ?
O4 C28 C27 120.2(3) . . ?
O5 C41 O6 126.2(2) . . ?
O5 C41 C42 118.3(2) . . ?
O6 C41 C42 115.5(2) . . ?
C43 C42 C44 110.4(2) . 2_666 ?
C43 C42 C41 114.1(2) . . ?
C44 C42 C41 108.9(2) 2_666 . ?
C42 C43 C44 110.7(2) . . ?
C42 C44 C43 110.5(2) 2_666 . ?
C1 N1 C12 118.4(3) . . ?
C1 N1 Cd2 126.4(2) . . ?
C12 N1 Cd2 115.06(18) . . ?
C10 N2 C11 118.6(2) . . ?
C10 N2 Cd2 124.95(19) . . ?
C11 N2 Cd2 116.32(18) . . ?
C21 O1 Cd2 100.55(18) . . ?
C21 O2 Cd1 170.4(2) . . ?
C21 O2 Cd2 87.50(18) . . ?
Cd1 O2 Cd2 91.63(8) . . ?
C28 O3 Cd2 96.82(16) . 1_655 ?
C28 O4 Cd1 136.30(17) . 1_655 ?
C28 O4 Cd2 89.17(17) . 1_655 ?
Cd1 O4 Cd2 93.59(7) 1_655 1_655 ?
C41 O5 Cd2 122.43(17) . . ?
C41 O6 Cd1 135.28(19) . . ?
O6 Cd1 O6 180.00(11) 2_556 . ?
O6 Cd1 O2 88.76(8) 2_556 . ?
O6 Cd1 O2 91.24(8) . . ?
O6 Cd1 O2 91.24(8) 2_556 2_556 ?
O6 Cd1 O2 88.76(8) . 2_556 ?
O2 Cd1 O2 180.0 . 2_556 ?
O6 Cd1 O4 89.75(7) 2_556 2_656 ?
O6 Cd1 O4 90.25(7) . 2_656 ?
O2 Cd1 O4 97.54(8) . 2_656 ?
O2 Cd1 O4 82.46(8) 2_556 2_656 ?
O6 Cd1 O4 90.25(7) 2_556 1_455 ?
O6 Cd1 O4 89.75(7) . 1_455 ?
O2 Cd1 O4 82.46(8) . 1_455 ?
O2 Cd1 O4 97.54(8) 2_556 1_455 ?
O4 Cd1 O4 180.0 2_656 1_455 ?
O5 Cd2 O1 100.05(8) . . ?
O5 Cd2 N2 103.68(7) . . ?
O1 Cd2 N2 87.43(8) . . ?
O5 Cd2 O3 159.73(8) . 1_455 ?
O1 Cd2 O3 91.32(8) . 1_455 ?
N2 Cd2 O3 93.46(8) . 1_455 ?
O5 Cd2 N1 83.76(8) . . ?
O1 Cd2 N1 158.47(8) . . ?
N2 Cd2 N1 71.12(8) . . ?
O3 Cd2 N1 91.81(8) 1_455 . ?
O5 Cd2 O4 106.29(7) . 1_455 ?
O1 Cd2 O4 112.58(8) . 1_455 ?
N2 Cd2 O4 139.84(7) . 1_455 ?
O3 Cd2 O4 53.57(7) 1_455 1_455 ?
N1 Cd2 O4 86.17(7) . 1_455 ?
O5 Cd2 O2 80.85(7) . . ?
O1 Cd2 O2 51.45(7) . . ?
N2 Cd2 O2 138.38(7) . . ?
O3 Cd2 O2 93.56(8) 1_455 . ?
N1 Cd2 O2 149.39(8) . . ?
O4 Cd2 O2 73.13(7) 1_455 . ?
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 1.322(4) . ?
C1 C2 1.402(5) . ?
C2 C3 1.346(5) . ?
C3 C4 1.401(5) . ?
C4 C12 1.413(4) . ?
C4 C5 1.438(5) . ?
C5 C6 1.330(5) . ?
C6 C7 1.443(5) . ?
C7 C8 1.389(5) . ?
C7 C11 1.418(4) . ?
C8 C9 1.354(5) . ?
C9 C10 1.398(4) . ?
C10 N2 1.321(4) . ?
C11 N2 1.356(3) . ?
C11 C12 1.444(4) . ?
C12 N1 1.352(4) . ?
C21 O2 1.236(3) . ?
C21 O1 1.247(3) . ?
C21 C22 1.511(4) . ?
C22 C25 1.513(5) . ?
C22 C23 1.518(5) . ?
C23 C24 1.524(4) . ?
C24 C27 1.518(4) . ?
C25 C26 1.530(5) . ?
C26 C27 1.513(4) . ?
C27 C28 1.512(4) . ?
C28 O3 1.243(4) . ?
C28 O4 1.269(3) . ?
C41 O5 1.246(3) . ?
C41 O6 1.258(3) . ?
C41 C42 1.533(3) . ?
C42 C43 1.521(4) . ?
C42 C44 1.527(4) 2_666 ?
C43 C44 1.533(3) . ?
C44 C42 1.527(4) 2_666 ?
N1 Cd2 2.377(2) . ?
N2 Cd2 2.331(2) . ?
O1 Cd2 2.327(2) . ?
O2 Cd1 2.279(2) . ?
O2 Cd2 2.605(3) . ?
O3 Cd2 2.338(2) 1_655 ?
O4 Cd1 2.3253(18) 1_655 ?
O4 Cd2 2.487(2) 1_655 ?
O5 Cd2 2.2517(18) . ?
O6 Cd1 2.2397(17) . ?
Cd1 O6 2.2397(18) 2_556 ?
Cd1 O2 2.279(2) 2_556 ?
Cd1 O4 2.3253(18) 2_656 ?
Cd1 O4 2.3253(18) 1_455 ?
Cd2 O3 2.338(2) 1_455 ?
Cd2 O4 2.487(2) 1_455 ?
