# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Rong Cao'
_publ_contact_author_email       RCAO@FJIRSM.AC.CN

_publ_section_title              
;
Observation of The Least Stable Conformation Isomer
of 1,4-cyclohexanedicarboxylic Anions in A Microporous Samarium
Coordination Architecture
;
loop_
_publ_author_name
'Rong Cao'
'Wenhua Bi'
'Jian Lu'

# Attachment '646832.cif'

data_646832
_database_code_depnum_ccdc_archive 'CCDC 646832'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H50 O22 Sm2'
_chemical_formula_sum            'C24 H50 O22 Sm2'
_chemical_formula_weight         991.34

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2001(6)
_cell_length_b                   10.4146(6)
_cell_length_c                   10.7531(7)
_cell_angle_alpha                111.7360(10)
_cell_angle_beta                 117.7800(10)
_cell_angle_gamma                92.0270(10)
_cell_volume                     908.23(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3284
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             494
_exptl_absorpt_coefficient_mu    3.284
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  .7337
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
empirical from equivalent reflections (XEMP in
SHELXTL; Siemens,1994)
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4706
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3155
_reflns_number_gt                2842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
eqiv $1 1-x,1-y,1-z; dfix 1.520 c7' c8'_$1; was used to restain the distance of atoms in target value.
ISOR 0.002 O1W O2W o3W was employed for the refinement of solvent water molecules.
C6,C7,C8,O3 are split into two components respectively. EADP are used to restrain the splitted atoms to have identical anisotropic displacement parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0688P)²+14.0540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3155
_refine_ls_number_parameters     231
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.226

_publ_section_references         
;
Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
Goeltingen, German
Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1996), SMART Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1994), SHELXTLTM Version 5 Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Sheldrick G.M.(1997), The SHELX-97 Manual
;


