#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:35:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180344 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/13/7201398.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_7201398
loop_
_publ_author_name
'Lü, Jian'
'Bi, Wen-Hua'
'Cao, Rong'
_publ_section_title
;
 Observation of the least stable conformer of
 1,4-cyclohexanedicarboxylic anions in a samarium coordination
 architecture
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2248
_journal_paper_doi               10.1039/b909821f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C24 H50 O22 Sm2'
_chemical_formula_sum            'C24 H50 O22 Sm2'
_chemical_formula_weight         991.34
_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                111.7360(10)
_cell_angle_beta                 117.7800(10)
_cell_angle_gamma                92.0270(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2001(6)
_cell_length_b                   10.4146(6)
_cell_length_c                   10.7531(7)
_cell_measurement_reflns_used    3284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.18
_cell_volume                     908.23(10)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4706
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.284
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7337
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0548
_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)+(0.0688P)²+14.0540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2842
_reflns_number_total             3155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909821f.txt
_cod_data_source_block           646832
_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_sg_symbol_H-M      P-1
_cod_database_code               7201398
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
Sm Sm 0.18481(5) 0.00801(5) 0.46526(5) 0.02183(19) Uani 1 1 d . . .
C1 C 0.4096(12) 0.0616(10) 0.7804(11) 0.030(2) Uani 1 1 d . A .
O1 O 0.4320(11) -0.0050(11) 0.6711(10) 0.065(3) Uani 1 1 d . A .
O2 O 0.2867(8) 0.1018(10) 0.7479(9) 0.048(2) Uani 1 1 d . A .
O3 O 0.3585(15) 0.2466(14) 0.5899(15) 0.039(3) Uani 0.591(14) 1 d P A 1
O3' O 0.416(2) 0.180(2) 0.560(2) 0.039(3) Uani 0.409(14) 1 d P A -2
O4 O 0.2049(10) 0.1725(8) 0.3495(10) 0.0455(19) Uani 1 1 d . A .
O5 O 0.1373(12) -0.2477(9) 0.4140(14) 0.065(3) Uani 1 1 d . A .
O6 O -0.0062(8) -0.1362(7) 0.4905(8) 0.0294(15) Uani 1 1 d . . .
O7 O 0.2990(11) -0.1032(9) 0.3094(12) 0.057(2) Uani 1 1 d . A .
O8 O -0.0446(8) -0.1009(9) 0.2063(8) 0.0434(18) Uani 1 1 d . A .
C2 C 0.5322(11) 0.1052(11) 0.9488(11) 0.029(2) Uani 1 1 d . . .
H2A H 0.6032 0.1933 0.9823 0.035 Uiso 1 1 calc R A .
C3 C 0.4692(12) 0.1408(11) 1.0605(11) 0.034(2) Uani 1 1 d . . .
H3A H 0.5539 0.1872 1.1679 0.041 Uiso 1 1 calc R . .
H3B H 0.4055 0.2066 1.0431 0.041 Uiso 1 1 calc R . .
C4 C 0.6254(11) -0.0046(11) 0.9663(12) 0.034(2) Uani 1 1 d . . .
H4A H 0.7158 0.0364 1.0703 0.040 Uiso 1 1 calc R . .
H4B H 0.6588 -0.0290 0.8914 0.040 Uiso 1 1 calc R . .
C5 C 0.3268(18) 0.2495(13) 0.4661(15) 0.061(4) Uani 1 1 d . A .
C9 C 0.0403(12) -0.2491(10) 0.4515(12) 0.032(2) Uani 1 1 d . . .
C10 C -0.0199(14) -0.3763(10) 0.4629(13) 0.035(2) Uani 1 1 d . A .
H10A H -0.1261 -0.3788 0.4364 0.042 Uiso 1 1 calc R . .
C11 C -0.0191(17) -0.5187(12) 0.3482(15) 0.049(3) Uani 1 1 d . . .
H11A H -0.0857 -0.5319 0.2418 0.059 Uiso 1 1 calc R A .
H11B H 0.0837 -0.5155 0.3665 0.059 Uiso 1 1 calc R . .
C12 C 0.0735(15) -0.3550(11) 0.6321(14) 0.044(3) Uani 1 1 d . . .
H12A H 0.0642 -0.2680 0.6997 0.052 Uiso 1 1 calc R A .
H12B H 0.1807 -0.3443 0.6637 0.052 Uiso 1 1 calc R . .
C6 C 0.451(3) 0.356(2) 0.481(3) 0.037(4) Uani 0.490(13) 1 d P A 1
H6A H 0.5344 0.3116 0.4814 0.044 Uiso 0.490(13) 1 calc PR A 1
C7 C 0.515(4) 0.489(3) 0.641(3) 0.052(6) Uani 0.490(13) 1 d P . 1
H7A H 0.4302 0.5213 0.6494 0.063 Uiso 0.490(13) 1 calc PR A 1
H7B H 0.5717 0.4620 0.7250 0.063 Uiso 0.490(13) 1 calc PR A 1
C8 C 0.381(3) 0.391(2) 0.345(3) 0.047(4) Uani 0.490(13) 1 d P . 1
H8A H 0.2871 0.4181 0.3329 0.057 Uiso 0.490(13) 1 calc PR A 1
H8B H 0.3535 0.3059 0.2505 0.057 Uiso 0.490(13) 1 calc PR A 1
C6' C 0.374(3) 0.387(2) 0.453(3) 0.037(4) Uani 0.510(13) 1 d P A -2
H6'A H 0.2891 0.3927 0.3620 0.044 Uiso 0.510(13) 1 calc PR A -2
C7' C 0.431(4) 0.527(2) 0.598(3) 0.052(6) Uani 0.510(13) 1 d PD A -2
H7'A H 0.5093 0.5184 0.6884 0.063 Uiso 0.510(13) 1 d PR A -2
H7'B H 0.3475 0.5500 0.6150 0.063 Uiso 0.510(13) 1 d PR A -2
C8' C 0.503(3) 0.352(2) 0.422(3) 0.047(4) Uani 0.510(13) 1 d P A -2
H8'1 H 0.4634 0.2631 0.3275 0.057 Uiso 0.510(13) 1 d PR A -2
H8'2 H 0.5835 0.3387 0.5077 0.057 Uiso 0.510(13) 1 d PR A -2
O1W O -0.0291(19) -0.1837(18) -0.0554(19) 0.050(4) Uani 0.50 1 d PU . .
O2W O 0.123(2) -0.480(2) 0.139(2) 0.071(5) Uani 0.50 1 d PU . .
O3W O 0.366(3) -0.382(3) 0.120(3) 0.092(7) Uani 0.50 1 d PU . .
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'
Sm Sm -0.1638 3.4418 '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
O6 Sm O8 78.3(3) 2_556 . ?
O6 Sm O3' 108.8(6) 2_556 . ?
O8 Sm O3' 128.7(5) . . ?
O6 Sm O7 152.5(3) 2_556 . ?
O8 Sm O7 80.4(3) . . ?
O3' Sm O7 72.1(5) . . ?
O6 Sm O2 74.9(2) 2_556 . ?
O8 Sm O2 145.5(3) . . ?
O3' Sm O2 81.0(5) . . ?
O7 Sm O2 130.9(3) . . ?
O6 Sm O3 85.7(4) 2_556 . ?
O8 Sm O3 126.0(4) . . ?
O3' Sm O3 23.1(5) . . ?
O7 Sm O3 93.0(4) . . ?
O2 Sm O3 73.3(4) . . ?
O6 Sm O5 116.7(2) 2_556 . ?
O8 Sm O5 78.2(3) . . ?
O3' Sm O5 131.5(6) . . ?
O7 Sm O5 75.1(3) . . ?
O2 Sm O5 94.8(3) . . ?
O3 Sm O5 151.6(4) . . ?
O6 Sm O4 84.0(2) 2_556 . ?
O8 Sm O4 77.3(3) . . ?
O3' Sm O4 54.2(5) . . ?
O7 Sm O4 74.5(3) . . ?
O2 Sm O4 120.4(3) . . ?
O3 Sm O4 49.7(4) . . ?
O5 Sm O4 143.5(3) . . ?
O6 Sm O1 126.3(3) 2_556 . ?
O8 Sm O1 150.9(3) . . ?
O3' Sm O1 63.1(5) . . ?
O7 Sm O1 79.5(3) . . ?
O2 Sm O1 51.6(3) . . ?
O3 Sm O1 75.9(4) . . ?
O5 Sm O1 76.5(4) . . ?
O4 Sm O1 116.7(3) . . ?
O6 Sm O6 66.8(2) 2_556 . ?
O8 Sm O6 74.9(2) . . ?
O3' Sm O6 155.7(5) . . ?
O7 Sm O6 123.4(3) . . ?
O2 Sm O6 74.8(3) . . ?
O3 Sm O6 142.2(3) . . ?
O5 Sm O6 50.5(2) . . ?
O4 Sm O6 143.0(2) . . ?
O1 Sm O6 99.3(3) . . ?
O6 Sm C5 89.5(4) 2_556 . ?
O8 Sm C5 102.6(3) . . ?
O3' Sm C5 30.6(6) . . ?
O7 Sm C5 78.4(4) . . ?
O2 Sm C5 98.5(3) . . ?
O3 Sm C5 25.4(4) . . ?
O5 Sm C5 153.0(4) . . ?
O4 Sm C5 25.3(3) . . ?
O1 Sm C5 93.6(4) . . ?
O6 Sm C5 156.3(4) . . ?
O6 Sm C1 100.7(3) 2_556 . ?
O8 Sm C1 160.8(3) . . ?
O3' Sm C1 70.0(5) . . ?
O7 Sm C1 105.0(3) . . ?
O2 Sm C1 25.9(3) . . ?
O3 Sm C1 72.6(4) . . ?
O5 Sm C1 85.4(3) . . ?
O4 Sm C1 121.8(3) . . ?
O1 Sm C1 25.7(3) . . ?
O6 Sm C1 87.0(2) . . ?
C5 Sm C1 96.5(3) . . ?
O1 C1 O2 118.4(9) . . ?
O1 C1 C2 121.0(9) . . ?
O2 C1 C2 120.4(9) . . ?
O1 C1 Sm 60.4(6) . . ?
O2 C1 Sm 58.0(5) . . ?
C2 C1 Sm 174.2(7) . . ?
C1 O1 Sm 93.9(7) . . ?
C1 O2 Sm 96.1(6) . . ?
C5 O3 Sm 94.8(9) . . ?
C5 O3' Sm 90.9(10) . . ?
C5 O4 Sm 93.1(7) . . ?
C9 O5 Sm 98.1(6) . . ?
C9 O6 Sm 153.8(6) . 2_556 ?
C9 O6 Sm 92.0(5) . . ?
Sm O6 Sm 113.2(2) 2_556 . ?
C1 C2 C4 112.1(8) . . ?
C1 C2 C3 113.3(8) . . ?
C4 C2 C3 110.9(8) . . ?
C4 C3 C2 111.0(9) 2_657 . ?
C2 C4 C3 111.3(8) . 2_657 ?
O4 C5 O3 117.7(11) . . ?
O4 C5 O3' 114.8(12) . . ?
O3 C5 O3' 42.1(10) . . ?
O4 C5 C6 128.4(13) . . ?
O3 C5 C6 113.9(14) . . ?
O3' C5 C6 103.5(15) . . ?
O4 C5 C6' 110.4(13) . . ?
O3 C5 C6' 124.0(13) . . ?
O3' C5 C6' 131.7(15) . . ?
C6 C5 C6' 30.6(10) . . ?
O4 C5 Sm 61.6(6) . . ?
O3 C5 Sm 59.8(7) . . ?
O3' C5 Sm 58.5(8) . . ?
C6 C5 Sm 160.1(13) . . ?
C6' C5 Sm 169.2(13) . . ?
O5 C9 O6 119.2(9) . . ?
O5 C9 C10 122.6(9) . . ?
O6 C9 C10 118.1(9) . . ?
O5 C9 Sm 57.3(5) . . ?
O6 C9 Sm 62.1(5) . . ?
C10 C9 Sm 173.7(8) . . ?
C9 C10 C12 108.8(9) . . ?
C9 C10 C11 112.4(8) . . ?
C12 C10 C11 111.8(9) . . ?
C12 C11 C10 111.2(9) 2_546 . ?
C10 C12 C11 111.5(10) . 2_546 ?
C8 C6 C7 113(2) . . ?
C8 C6 C5 109.2(18) . . ?
C7 C6 C5 106.3(18) . . ?
C8 C7 C6 110(2) 2_666 . ?
C6 C8 C7 114(2) . 2_666 ?
C7' C6' C8' 111(2) . . ?
C7' C6' C5 115.4(17) . . ?
C8' C6' C5 99.9(16) . . ?
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
Sm O6 2.416(6) 2_556 ?
Sm O8 2.432(7) . ?
Sm O3' 2.433(18) . ?
Sm O7 2.446(8) . ?
Sm O2 2.461(7) . ?
Sm O3 2.474(12) . ?
Sm O5 2.491(8) . ?
Sm O4 2.513(7) . ?
Sm O1 2.514(8) . ?
Sm O6 2.591(6) . ?
Sm C5 2.852(11) . ?
Sm C1 2.884(10) . ?
C1 O1 1.253(13) . ?
C1 O2 1.268(12) . ?
C1 C2 1.513(13) . ?
O3 C5 1.228(17) . ?
O3' C5 1.45(3) . ?
O4 C5 1.221(15) . ?
O5 C9 1.232(13) . ?
O6 C9 1.283(11) . ?
O6 Sm 2.416(6) 2_556 ?
C2 C4 1.521(14) . ?
C2 C3 1.548(14) . ?
C3 C4 1.539(15) 2_657 ?
C4 C3 1.539(15) 2_657 ?
C5 C6 1.57(2) . ?
C5 C6' 1.58(2) . ?
C9 C10 1.509(13) . ?
C10 C12 1.529(16) . ?
C10 C11 1.541(14) . ?
C11 C12 1.532(14) 2_546 ?
C12 C11 1.532(14) 2_546 ?
C6 C8 1.49(3) . ?
C6 C7 1.55(4) . ?
C7 C8 1.53(3) 2_666 ?
C8 C7 1.53(3) 2_666 ?
C6' C7' 1.52(3) . ?
C6' C8' 1.53(3) . ?
