#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006683.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_7006683
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            'C40 H40 Mn2 N4 O10'
_chemical_formula_weight         846.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8431(5)
_cell_length_b                   17.6527(9)
_cell_length_c                   11.6066(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1956.06(16)
_computing_cell_refinement       'siemans XSCANS'
_computing_data_collection       'siemans XSCANS'
_computing_data_reduction        'siemans SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'siemans 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8107
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0718
_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)+(0.0271P)²+4.6127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2282
_reflns_number_total             2804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512843a.txt
_cod_data_source_block           sadcompoundVIII
_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      P21/c
_cod_database_code               7006683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.1468(7) 0.0533(4) 0.5194(6) 0.093(2) Uani 1 1 d . . .
H1 H 0.0952 0.0872 0.5532 0.112 Uiso 1 1 calc R . .
C2 C 0.1174(11) 0.0463(6) 0.3946(8) 0.131(4) Uani 1 1 d . . .
H2 H 0.0466 0.0752 0.3468 0.157 Uiso 1 1 calc R . .
C3 C 0.1915(16) -0.0019(8) 0.3451(9) 0.155(7) Uani 1 1 d . . .
H3 H 0.1718 -0.0066 0.2629 0.186 Uiso 1 1 calc R . .
C4 C 0.2989(11) -0.0455(6) 0.4167(7) 0.110(3) Uani 1 1 d . . .
C5 C 0.3836(17) -0.0987(10) 0.3710(12) 0.168(9) Uani 1 1 d . . .
H5 H 0.3678 -0.1053 0.2893 0.201 Uiso 1 1 calc R . .
C6 C 0.4812(15) -0.1375(8) 0.4411(13) 0.164(8) Uani 1 1 d . . .
H6 H 0.5356 -0.1699 0.4077 0.197 Uiso 1 1 calc R . .
C7 C 0.5092(10) -0.1327(5) 0.5688(9) 0.105(3) Uani 1 1 d . . .
C8 C 0.6112(11) -0.1749(5) 0.6501(13) 0.131(4) Uani 1 1 d . . .
H8 H 0.6649 -0.2108 0.6227 0.157 Uiso 1 1 calc R . .
C9 C 0.6302(9) -0.1627(5) 0.7671(11) 0.122(3) Uani 1 1 d . . .
H9 H 0.6975 -0.1901 0.8212 0.146 Uiso 1 1 calc R . .
C10 C 0.5495(8) -0.1092(4) 0.8070(7) 0.094(2) Uani 1 1 d . . .
H10 H 0.5660 -0.1010 0.8884 0.113 Uiso 1 1 calc R . .
C11 C 0.4304(7) -0.0807(4) 0.6167(6) 0.0706(18) Uani 1 1 d . . .
C12 C 0.3238(8) -0.0373(4) 0.5408(6) 0.078(2) Uani 1 1 d . . .
C21 C 0.2213(7) -0.0922(4) 0.9221(6) 0.0655(16) Uani 1 1 d . . .
C22 C 0.1731(7) -0.1485(4) 1.0021(7) 0.090(2) Uani 1 1 d . . .
H22 H 0.2417 -0.1436 1.0786 0.108 Uiso 1 1 calc R . .
C23 C 0.1761(10) -0.2242(5) 0.9743(10) 0.153(5) Uani 1 1 d . . .
H23A H 0.2702 -0.2373 0.9691 0.183 Uiso 1 1 calc R . .
H23B H 0.1138 -0.2327 0.8967 0.183 Uiso 1 1 calc R . .
C24 C 0.1332(9) -0.2773(4) 1.0645(9) 0.138(4) Uani 1 1 d . . .
H24A H 0.2042 -0.2763 1.1389 0.166 Uiso 1 1 calc R . .
H24B H 0.1257 -0.3288 1.0346 0.166 Uiso 1 1 calc R . .
C25 C -0.0088(9) -0.2517(5) 1.0855(10) 0.149(4) Uani 1 1 d . . .
H25A H -0.0819 -0.2629 1.0149 0.178 Uiso 1 1 calc R . .
H25B H -0.0279 -0.2810 1.1505 0.178 Uiso 1 1 calc R . .
C26 C 0.0347(6) -0.1218(3) 1.0273(6) 0.0676(17) Uani 1 1 d . . .
H26A H 0.0472 -0.0716 1.0620 0.081 Uiso 1 1 calc R . .
H26B H -0.0365 -0.1187 0.9531 0.081 Uiso 1 1 calc R . .
C27 C -0.0148(8) -0.1756(4) 1.1116(8) 0.097(3) Uani 1 1 d . . .
H27 H 0.0531 -0.1691 1.1882 0.116 Uiso 1 1 calc R . .
C28 C -0.1526(7) -0.1444(4) 1.1313(7) 0.0736(19) Uani 1 1 d . . .
N1 N 0.2472(5) 0.0121(3) 0.5898(4) 0.0693(14) Uani 1 1 d . . .
N2 N 0.4502(5) -0.0693(3) 0.7354(5) 0.0682(14) Uani 1 1 d . . .
O1 O 0.1573(4) -0.0867(3) 0.8159(4) 0.0807(13) Uani 1 1 d . . .
O2 O 0.3241(4) -0.0502(3) 0.9652(3) 0.0705(11) Uani 1 1 d . . .
O3 O -0.1423(4) -0.0914(3) 1.2037(4) 0.0855(14) Uani 1 1 d . . .
O4 O -0.2646(5) -0.1731(2) 1.0745(5) 0.0898(14) Uani 1 1 d . . .
O5 O 0.4576(4) 0.0930(3) 0.8556(4) 0.0642(11) Uani 1 1 d D . .
Mn1 Mn 0.29577(9) 0.01029(5) 0.78897(7) 0.0592(3) Uani 1 1 d . . .
H51 H 0.526(4) 0.072(3) 0.904(5) 0.10(3) Uiso 1 1 d D . .
H52 H 0.413(5) 0.126(2) 0.885(5) 0.07(2) Uiso 1 1 d 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'
Mn Mn 0.3368 0.7283 '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 121.1(9) . . ?
C3 C2 C1 119.9(11) . . ?
C2 C3 C4 120.3(10) . . ?
C3 C4 C12 117.9(11) . . ?
C3 C4 C5 124.0(10) . . ?
C12 C4 C5 118.1(11) . . ?
C6 C5 C4 121.4(14) . . ?
C5 C6 C7 122.8(15) . . ?
C11 C7 C8 116.9(9) . . ?
C11 C7 C6 117.4(11) . . ?
C8 C7 C6 125.6(10) . . ?
C9 C8 C7 119.5(9) . . ?
C8 C9 C10 119.9(10) . . ?
N2 C10 C9 123.4(8) . . ?
N2 C11 C7 122.9(8) . . ?
N2 C11 C12 116.8(6) . . ?
C7 C11 C12 120.3(8) . . ?
N1 C12 C4 121.0(9) . . ?
N1 C12 C11 119.1(5) . . ?
C4 C12 C11 119.8(9) . . ?
O1 C21 O2 120.8(6) . . ?
O1 C21 C22 120.1(7) . . ?
O2 C21 C22 119.1(6) . . ?
O1 C21 Mn1 60.3(3) . . ?
O2 C21 Mn1 60.6(3) . . ?
C22 C21 Mn1 176.7(4) . . ?
C23 C22 C21 117.7(7) . . ?
C23 C22 C26 114.4(6) . . ?
C21 C22 C26 109.9(5) . . ?
C22 C23 C24 114.0(8) . . ?
C23 C24 C25 109.8(6) . . ?
C27 C25 C24 114.1(7) . . ?
C27 C26 C22 111.6(5) . . ?
C25 C27 C26 115.2(7) . . ?
C25 C27 C28 118.0(7) . . ?
C26 C27 C28 107.7(5) . . ?
O3 C28 O4 125.4(6) . . ?
O3 C28 C27 116.2(7) . . ?
O4 C28 C27 118.4(7) . . ?
C1 N1 C12 119.7(6) . . ?
C1 N1 Mn1 125.4(5) . . ?
C12 N1 Mn1 114.8(4) . . ?
C10 N2 C11 117.4(6) . . ?
C10 N2 Mn1 127.0(5) . . ?
C11 N2 Mn1 115.5(4) . . ?
C21 O1 Mn1 91.1(4) . . ?
C21 O2 Mn1 90.5(3) . . ?
C28 O3 Mn1 126.8(4) . 3_557 ?
O3 Mn1 O5 89.98(18) 3_557 . ?
O3 Mn1 N1 93.3(2) 3_557 . ?
O5 Mn1 N1 108.20(16) . . ?
O3 Mn1 O1 92.70(17) 3_557 . ?
O5 Mn1 O1 151.72(17) . . ?
N1 Mn1 O1 99.75(17) . . ?
O3 Mn1 O2 102.53(17) 3_557 . ?
O5 Mn1 O2 94.45(16) . . ?
N1 Mn1 O2 152.41(19) . . ?
O1 Mn1 O2 57.50(15) . . ?
O3 Mn1 N2 166.47(19) 3_557 . ?
O5 Mn1 N2 91.81(18) . . ?
N1 Mn1 N2 73.4(2) . . ?
O1 Mn1 N2 92.06(17) . . ?
O2 Mn1 N2 90.70(17) . . ?
O3 Mn1 C21 98.12(18) 3_557 . ?
O5 Mn1 C21 123.2(2) . . ?
N1 Mn1 C21 127.1(2) . . ?
O1 Mn1 C21 28.61(17) . . ?
O2 Mn1 C21 28.90(16) . . ?
N2 Mn1 C21 92.10(18) . . ?
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 1.334(8) . ?
C1 C2 1.413(11) . ?
C2 C3 1.338(15) . ?
C3 C4 1.405(16) . ?
C4 C12 1.408(9) . ?
C4 C5 1.440(17) . ?
C5 C6 1.293(19) . ?
C6 C7 1.443(15) . ?
C7 C11 1.401(9) . ?
C7 C8 1.411(13) . ?
C8 C9 1.343(13) . ?
C9 C10 1.384(10) . ?
C10 N2 1.322(8) . ?
C11 N2 1.359(7) . ?
C11 C12 1.419(9) . ?
C12 N1 1.364(8) . ?
C21 O1 1.244(7) . ?
C21 O2 1.256(7) . ?
C21 C22 1.513(8) . ?
C21 Mn1 2.598(6) . ?
C22 C23 1.377(10) . ?
C22 C26 1.536(8) . ?
C23 C24 1.538(10) . ?
C24 C25 1.544(9) . ?
C25 C27 1.382(10) . ?
C26 C27 1.526(8) . ?
C27 C28 1.531(8) . ?
C28 O3 1.245(8) . ?
C28 O4 1.247(8) . ?
N1 Mn1 2.245(5) . ?
N2 Mn1 2.265(5) . ?
O1 Mn1 2.256(4) . ?
O2 Mn1 2.264(4) . ?
O3 Mn1 2.097(4) 3_557 ?
O5 Mn1 2.161(4) . ?
Mn1 O3 2.097(4) 3_557 ?
