# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ming-Liang Tong'
_publ_contact_author_email       TONGML@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Nanoporous Metal-Organic Framework Comprising
of 1D Cobalt Oxalate Chains and Flexible Ligands Exhibiting Both
Dynamic Gas Adsorption and Antiferromagnetic Chain Behaviours
;
loop_
_publ_author_name
'Ming-Liang Tong.'
'Hong-Qing Hao.'
'Sheng Hu.'
'Zhuo-Jia Lin.'
;
Wen-Ting Liu
;
'Yan-Zhen Zheng.'

# Attachment 'CIF.cif'

data_compound_1.9H2O
_database_code_depnum_ccdc_archive 'CCDC 737781'
#TrackingRef 'CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 Co2 N4 O19'
_chemical_formula_weight         880.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.9751(3)
_cell_length_b                   24.4278(6)
_cell_length_c                   12.0085(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.797(3)
_cell_angle_gamma                90.00
_cell_volume                     2506.78(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    5.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2608
_exptl_absorpt_correction_T_max  0.4795
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7034
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         60.00
_reflns_number_total             1826
_reflns_number_gt                1331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1826
_refine_ls_number_parameters     198
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2636
_refine_ls_wR_factor_gt          0.2354
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.118
_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
Co1 Co 0.5000 0.31437(3) 0.5000 0.0652(2) Uani 1 2 d S . .
O1 O 0.3580(3) 0.24990(10) 0.40240(19) 0.0713(7) Uani 1 1 d . . .
O2 O 0.1657(3) 0.19460(9) 0.4118(2) 0.0714(7) Uani 1 1 d . . .
N1 N 0.6272(3) 0.37247(12) 0.6215(2) 0.0725(9) Uani 0.50 1 d P . 1
C1 C 0.7205(10) 0.4085(4) 0.5993(7) 0.106(3) Uani 0.50 1 d P . 1
H1 H 0.7199 0.4126 0.5205 0.128 Uiso 0.50 1 calc PR . 1
C2 C 0.8187(11) 0.4405(4) 0.6815(7) 0.110(3) Uani 0.50 1 d P . 1
H2 H 0.8951 0.4625 0.6627 0.132 Uiso 0.50 1 calc PR . 1
C3 C 0.8048(5) 0.44078(16) 0.8005(4) 0.0985(14) Uani 0.50 1 d PU . 1
C4 C 0.7285(11) 0.4023(4) 0.8148(8) 0.109(3) Uani 0.50 1 d PU . 1
H4 H 0.7378 0.3937 0.8938 0.131 Uiso 0.50 1 calc PR . 1
C5 C 0.6281(9) 0.3686(4) 0.7306(6) 0.092(3) Uani 0.50 1 d P . 1
H5 H 0.5614 0.3433 0.7521 0.110 Uiso 0.50 1 calc PR . 1
N1' N 0.6272(3) 0.37247(12) 0.6215(2) 0.0725(9) Uani 0.50 1 d P . 2
C1' C 0.7828(9) 0.3742(3) 0.6628(7) 0.085(2) Uani 0.50 1 d PU . 2
H1' H 0.8436 0.3515 0.6293 0.102 Uiso 0.50 1 calc PR . 2
C2' C 0.8596(9) 0.4104(4) 0.7576(7) 0.092(2) Uani 0.50 1 d PU . 2
H2' H 0.9704 0.4078 0.7865 0.111 Uiso 0.50 1 calc PR . 2
C3' C 0.8048(5) 0.44078(16) 0.8005(4) 0.0985(14) Uani 0.50 1 d PU . 2
C4' C 0.6268(10) 0.4429(3) 0.7586(8) 0.100(3) Uani 0.50 1 d P . 2
H4' H 0.5705 0.4665 0.7941 0.120 Uiso 0.50 1 calc PR . 2
C5' C 0.5528(9) 0.4100(3) 0.6692(6) 0.092(3) Uani 0.50 1 d P . 2
H5' H 0.4424 0.4131 0.6376 0.111 Uiso 0.50 1 calc PR . 2
C6 C 0.8584(7) 0.4747(3) 0.9154(5) 0.0667(19) Uani 0.50 1 d PDU . 1
C6' C 0.9414(7) 0.4755(3) 0.8825(5) 0.0662(19) Uani 0.50 1 d PDU . 2
C7 C 1.0000 0.4403(2) 1.0000 0.101(2) Uani 1 2 d SU . .
C8 C 0.2569(4) 0.23452(13) 0.4456(3) 0.0608(9) Uani 1 1 d . . .
O3 O 0.7411(12) 0.5000 0.9681(9) 0.155(3) Uani 0.50 2 d SPDU . .
O3' O 1.0669(11) 0.5000 0.8461(9) 0.155(3) Uani 0.50 2 d SPD . .
O1W O 0.334(3) 0.0964(13) 0.351(3) 0.256(12) Uiso 0.25 1 d P . .
O2W O 0.7836(18) 0.6082(8) 1.2756(14) 0.150(6) Uiso 0.25 1 d P . .
O3W O 0.331(3) 0.2621(17) 0.118(4) 0.322(17) Uiso 0.25 1 d P . .
O3W' O 0.438(3) 0.1994(11) 0.213(2) 0.217(10) Uiso 0.25 1 d P . .
O4W O 0.731(3) 0.5636(11) 1.172(2) 0.220(10) Uiso 0.25 1 d P . .
O4W' O 0.578(2) 0.5532(10) 1.0557(18) 0.204(9) Uiso 0.25 1 d P . .
O5W O 0.070(5) 0.284(2) -0.018(4) 0.209(19) Uiso 0.13 1 d P . .
O6W O 0.172(6) 0.266(2) 0.131(5) 0.22(2) Uiso 0.13 1 d P . .
O7W O 1.164(3) 0.5000 0.590(2) 0.160(9) Uiso 0.25 2 d SP . .
O8W O 0.213(5) 0.2033(19) -0.022(4) 0.169(14) Uiso 0.13 1 d P . .
O9W O 0.667(3) 0.5918(15) 1.080(3) 0.269(14) Uiso 0.25 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0637(4) 0.0460(4) 0.0695(4) 0.000 -0.0042(3) 0.000
O1 0.0719(12) 0.0586(13) 0.0780(12) -0.0132(10) 0.0149(10) -0.0070(10)
O2 0.0694(13) 0.0570(13) 0.0742(13) -0.0127(9) 0.0018(11) -0.0070(10)
N1 0.0671(15) 0.0581(16) 0.0712(14) -0.0030(12) -0.0099(12) 0.0000(13)
C1 0.109(6) 0.099(6) 0.088(5) 0.001(4) -0.005(5) -0.040(5)
C2 0.122(6) 0.107(6) 0.073(4) -0.006(4) -0.013(5) -0.041(5)
C3 0.114(3) 0.058(2) 0.088(2) 0.0031(16) -0.023(2) 0.0004(19)
C4 0.113(5) 0.116(5) 0.095(4) -0.003(4) 0.026(4) -0.008(4)
C5 0.088(4) 0.113(6) 0.071(4) -0.027(4) 0.020(3) -0.032(4)
N1' 0.0671(15) 0.0581(16) 0.0712(14) -0.0030(12) -0.0099(12) 0.0000(13)
C1' 0.079(4) 0.068(4) 0.087(4) -0.011(3) -0.007(3) -0.004(3)
C2' 0.070(4) 0.095(5) 0.093(4) 0.003(4) -0.005(3) 0.002(3)
C3' 0.114(3) 0.058(2) 0.088(2) 0.0031(16) -0.023(2) 0.0004(19)
C4' 0.093(5) 0.072(5) 0.104(6) -0.015(4) -0.017(5) 0.001(4)
C5' 0.086(5) 0.082(5) 0.082(4) -0.031(4) -0.013(4) 0.003(4)
C6 0.059(3) 0.062(3) 0.066(3) -0.005(2) 0.000(3) -0.002(3)
C6' 0.065(3) 0.057(3) 0.065(3) 0.003(2) 0.003(3) -0.006(3)
C7 0.113(4) 0.061(3) 0.087(3) 0.000 -0.034(3) 0.000
C8 0.0584(17) 0.0519(17) 0.0594(15) -0.0011(13) -0.0009(14) 0.0058(14)
O3 0.160(5) 0.145(5) 0.150(5) 0.000 0.032(4) 0.000
O3' 0.160(5) 0.145(5) 0.150(5) 0.000 0.032(4) 0.000

_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
Co1 O2 2.085(3) 8 ?
Co1 O2 2.085(3) 7_556 ?
Co1 N1 2.104(3) . ?
Co1 N1' 2.104(3) 2_656 ?
Co1 N1 2.104(3) 2_656 ?
Co1 O1 2.136(2) . ?
Co1 O1 2.136(2) 2_656 ?
O1 C8 1.234(4) . ?
O2 C8 1.258(4) . ?
O2 Co1 2.085(3) 7_556 ?
N1 C1 1.297(10) . ?
N1 C5 1.311(8) . ?
C1 C2 1.354(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.473(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.205(11) . ?
C3 C6 1.554(7) . ?
C4 C5 1.398(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C1' C2' 1.440(11) . ?
C1' H1' 0.9500 . ?
C2' H2' 0.9500 . ?
C4' C5' 1.343(11) . ?
C4' H4' 0.9500 . ?
C5' H5' 0.9500 . ?
C6 C6 1.234(13) 6_565 ?
C6 O3 1.515(11) . ?
C6 C7 1.602(6) . ?
C6' C6' 1.196(12) 6_565 ?
C6' O3' 1.455(11) . ?
C6' C7 1.599(7) . ?
C7 C6' 1.599(7) 2_757 ?
C7 C6 1.602(6) 2_757 ?
C8 C8 1.546(6) 7_556 ?
O3 C6 1.515(11) 6_565 ?
O3' C6' 1.455(11) 6_565 ?
O1W O2W 0.93(3) 3_444 ?
O2W O1W 0.93(3) 3_556 ?
O2W O4W 1.61(3) . ?
O3W O8W 1.38(6) 7 ?
O3W O6W 1.49(6) . ?
O4W O9W 1.28(4) . ?
O4W O4W' 1.65(3) . ?
O4W' O9W 1.21(4) . ?
O4W' O4W' 1.61(4) 2_657 ?
O5W O5W 1.44(9) 2 ?
O5W O6W 1.80(7) . ?
O8W O3W 1.38(6) 7 ?

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
O2 Co1 O2 167.93(12) 8 7_556 ?
O2 Co1 N1 95.92(11) 8 . ?
O2 Co1 N1 92.21(10) 7_556 . ?
O2 Co1 N1' 92.21(10) 8 2_656 ?
O2 Co1 N1' 95.92(11) 7_556 2_656 ?
N1 Co1 N1' 95.17(15) . 2_656 ?
O2 Co1 N1 92.21(10) 8 2_656 ?
O2 Co1 N1 95.92(11) 7_556 2_656 ?
N1 Co1 N1 95.17(15) . 2_656 ?
N1' Co1 N1 0.00(19) 2_656 2_656 ?
O2 Co1 O1 92.42(9) 8 . ?
O2 Co1 O1 78.63(9) 7_556 . ?
N1 Co1 O1 169.65(11) . . ?
N1' Co1 O1 90.61(10) 2_656 . ?
N1 Co1 O1 90.61(10) 2_656 . ?
O2 Co1 O1 78.63(9) 8 2_656 ?
O2 Co1 O1 92.42(9) 7_556 2_656 ?
N1 Co1 O1 90.61(10) . 2_656 ?
N1' Co1 O1 169.65(11) 2_656 2_656 ?
N1 Co1 O1 169.65(11) 2_656 2_656 ?
O1 Co1 O1 85.02(12) . 2_656 ?
C8 O1 Co1 112.7(2) . . ?
C8 O2 Co1 114.3(2) . 7_556 ?
C1 N1 C5 116.5(6) . . ?
C1 N1 Co1 124.2(4) . . ?
C5 N1 Co1 118.8(4) . . ?
N1 C1 C2 124.1(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.7(9) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 110.8(7) . . ?
C4 C3 C6 109.0(6) . . ?
C2 C3 C6 140.2(5) . . ?
C3 C4 C5 128.7(9) . . ?
C3 C4 H4 115.7 . . ?
C5 C4 H4 115.7 . . ?
N1 C5 C4 119.1(8) . . ?
N1 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C2' C1' H1' 119.7 . . ?
C1' C2' H2' 116.2 . . ?
C5' C4' H4' 121.4 . . ?
C4' C5' H5' 118.2 . . ?
C6 C6 O3 66.0(3) 6_565 . ?
C6 C6 C3 122.3(3) 6_565 . ?
O3 C6 C3 121.4(5) . . ?
C6 C6 C7 121.7(3) 6_565 . ?
O3 C6 C7 117.8(5) . . ?
C3 C6 C7 104.6(4) . . ?
C6' C6' O3' 65.7(3) 6_565 . ?
C6' C6' C7 122.6(3) 6_565 . ?
O3' C6' C7 114.2(5) . . ?
C6' C7 C6' 114.8(6) 2_757 . ?
C6' C7 C6 34.3(3) 2_757 2_757 ?
C6' C7 C6 105.1(4) . 2_757 ?
C6' C7 C6 105.1(4) 2_757 . ?
C6' C7 C6 34.3(3) . . ?
C6 C7 C6 116.6(6) 2_757 . ?
O1 C8 O2 126.1(3) . . ?
O1 C8 C8 117.7(3) . 7_556 ?
O2 C8 C8 116.1(4) . 7_556 ?
C6 O3 C6 48.1(6) 6_565 . ?
C6' O3' C6' 48.5(6) . 6_565 ?
O1W O2W O4W 119(3) 3_556 . ?
O8W O3W O6W 90(3) 7 . ?
O9W O4W O2W 105(2) . . ?
O9W O4W O4W' 46.7(18) . . ?
O2W O4W O4W' 137.0(19) . . ?
O9W O4W' O4W' 123(2) . 2_657 ?
O9W O4W' O4W 50.3(19) . . ?
O4W' O4W' O4W 170.8(14) 2_657 . ?
O5W O5W O6W 86(4) 2 . ?
O3W O6W O5W 97(4) . . ?
O4W' O9W O4W 83(3) . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.137

#=================================================END