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


data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Zheng, Jimin'

_publ_contact_author_name        'Zheng, Jimin'
_publ_contact_author_email       jmzheng@nankai.edu.cn

_publ_section_title              
;
Rod-packing motif: a new metal-organic polymer showing
unusual rod-packing architecture and intra-chain
ferromagnetic interactions
;

# Attachment '- shelxl.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 772399'
#TrackingRef '- shelxl.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H8 Co O8'
_chemical_formula_weight         387.15

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   15.745(3)
_cell_length_b                   9.1922(18)
_cell_length_c                   9.4397(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1366.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11332
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      27.85

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_T_max  0.7802
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11332
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         27.85
_reflns_number_total             1622
_reflns_number_gt                1395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0770P)^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    refu
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1622
_refine_ls_number_parameters     118
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.78017(14) 0.1111(3) 0.1695(2) 0.0125(5) Uani 1 1 d . . .
C2 C 0.83374(15) 0.1948(3) 0.0852(2) 0.0122(5) Uani 1 1 d . . .
H2 H 0.8120 0.2425 0.0062 0.015 Uiso 1 1 calc R . .
C3 C 0.91930(14) 0.2076(2) 0.1181(2) 0.0111(5) Uani 1 1 d . . .
C4 C 0.95326(14) 0.1324(3) 0.2345(2) 0.0111(5) Uani 1 1 d . . .
C5 C 0.89956(15) 0.0467(3) 0.3171(3) 0.0149(5) Uani 1 1 d . . .
H5 H 0.9217 -0.0051 0.3932 0.018 Uiso 1 1 calc R . .
C6 C 0.81304(16) 0.0377(3) 0.2870(3) 0.0155(5) Uani 1 1 d . . .
H6 H 0.7774 -0.0168 0.3449 0.019 Uiso 1 1 calc R . .
C7 C 0.97401(14) 0.3047(2) 0.0298(2) 0.0117(5) Uani 1 1 d . . .
C8 C 0.68871(14) 0.0952(2) 0.1315(2) 0.0127(5) Uani 1 1 d . . .
Co1 Co 0.5000 0.04541(5) 0.2500 0.0100(2) Uani 1 2 d S . .
H1A H 0.6158(10) 0.118(4) -0.023(4) 0.061(11) Uiso 1 1 d D . .
O1 O 0.96840(11) 0.29820(18) -0.10168(15) 0.0138(4) Uani 1 1 d . . .
O2 O 0.63619(11) 0.04284(18) 0.2136(2) 0.0160(4) Uani 1 1 d . . .
O3 O 0.67266(11) 0.1396(2) 0.00351(16) 0.0209(4) Uani 1 1 d D . .
O4 O 1.02510(10) 0.38969(18) 0.09635(15) 0.0116(4) Uani 1 1 d . . .

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
C1 0.0054(10) 0.0185(12) 0.0135(11) -0.0012(8) -0.0019(8) -0.0001(8)
C2 0.0082(11) 0.0166(12) 0.0117(11) 0.0001(8) -0.0010(8) 0.0021(8)
C3 0.0062(10) 0.0141(11) 0.0131(11) -0.0016(8) 0.0005(8) -0.0020(8)
C4 0.0030(11) 0.0157(12) 0.0145(11) -0.0022(8) -0.0005(8) -0.0002(9)
C5 0.0086(11) 0.0207(12) 0.0153(12) 0.0044(8) -0.0003(9) 0.0006(9)
C6 0.0072(11) 0.0217(13) 0.0175(11) 0.0026(9) 0.0015(10) -0.0023(9)
C7 0.0039(10) 0.0155(12) 0.0157(12) 0.0001(8) -0.0002(8) 0.0017(8)
C8 0.0065(10) 0.0146(11) 0.0169(11) -0.0010(9) 0.0014(8) 0.0002(8)
Co1 0.0043(3) 0.0143(3) 0.0113(3) 0.000 -0.00047(13) 0.000
O1 0.0098(9) 0.0188(9) 0.0127(9) 0.0001(6) -0.0003(6) -0.0021(6)
O2 0.0055(8) 0.0209(10) 0.0216(8) 0.0021(7) 0.0005(7) -0.0005(6)
O3 0.0056(8) 0.0378(11) 0.0193(9) 0.0044(8) -0.0028(7) -0.0023(7)
O4 0.0043(8) 0.0168(9) 0.0138(8) -0.0025(6) 0.0009(6) -0.0016(6)

_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
C1 C2 1.392(3) . ?
C1 C6 1.398(3) . ?
C1 C8 1.491(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.404(3) . ?
C3 C7 1.495(3) . ?
C4 C5 1.393(3) . ?
C4 C4 1.501(4) 4_755 ?
C5 C6 1.394(3) . ?
C7 O1 1.246(3) . ?
C7 O4 1.285(3) . ?
C8 O2 1.231(3) . ?
C8 O3 1.300(3) . ?
Co1 O1 2.0675(16) 2_655 ?
Co1 O1 2.0675(16) 3_455 ?
Co1 O4 2.0757(15) 7_755 ?
Co1 O4 2.0757(15) 6_556 ?
Co1 O2 2.1717(18) . ?
Co1 O2 2.1717(18) 4_655 ?
O1 Co1 2.0675(16) 2_654 ?
O4 Co1 2.0757(15) 6_666 ?

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
C2 C1 C6 119.8(2) . . ?
C2 C1 C8 120.1(2) . . ?
C6 C1 C8 120.1(2) . . ?
C3 C2 C1 120.5(2) . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C7 119.0(2) . . ?
C4 C3 C7 120.7(2) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 C4 119.1(2) . 4_755 ?
C3 C4 C4 121.7(2) . 4_755 ?
C4 C5 C6 120.9(2) . . ?
C5 C6 C1 119.6(2) . . ?
O1 C7 O4 124.1(2) . . ?
O1 C7 C3 119.1(2) . . ?
O4 C7 C3 116.81(19) . . ?
O2 C8 O3 125.2(2) . . ?
O2 C8 C1 122.4(2) . . ?
O3 C8 C1 112.36(19) . . ?
O1 Co1 O1 91.89(9) 2_655 3_455 ?
O1 Co1 O4 176.85(6) 2_655 7_755 ?
O1 Co1 O4 87.74(7) 3_455 7_755 ?
O1 Co1 O4 87.74(7) 2_655 6_556 ?
O1 Co1 O4 176.85(6) 3_455 6_556 ?
O4 Co1 O4 92.81(9) 7_755 6_556 ?
O1 Co1 O2 82.93(7) 2_655 . ?
O1 Co1 O2 97.94(7) 3_455 . ?
O4 Co1 O2 94.02(7) 7_755 . ?
O4 Co1 O2 85.12(6) 6_556 . ?
O1 Co1 O2 97.94(7) 2_655 4_655 ?
O1 Co1 O2 82.93(7) 3_455 4_655 ?
O4 Co1 O2 85.12(6) 7_755 4_655 ?
O4 Co1 O2 94.02(7) 6_556 4_655 ?
O2 Co1 O2 178.76(9) . 4_655 ?
C7 O1 Co1 128.62(15) . 2_654 ?
C8 O2 Co1 139.32(17) . . ?
C7 O4 Co1 129.90(15) . 6_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.9(3) . . . . ?
C8 C1 C2 C3 -178.6(2) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C1 C2 C3 C7 -176.8(2) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C7 C3 C4 C5 177.9(2) . . . . ?
C2 C3 C4 C4 174.22(19) . . . 4_755 ?
C7 C3 C4 C4 -7.0(3) . . . 4_755 ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C4 C5 C6 -176.6(2) 4_755 . . . ?
C4 C5 C6 C1 2.4(4) . . . . ?
C2 C1 C6 C5 -1.3(4) . . . . ?
C8 C1 C6 C5 176.4(2) . . . . ?
C2 C3 C7 O1 -45.9(3) . . . . ?
C4 C3 C7 O1 135.4(2) . . . . ?
C2 C3 C7 O4 134.8(2) . . . . ?
C4 C3 C7 O4 -44.0(3) . . . . ?
C2 C1 C8 O2 -167.9(2) . . . . ?
C6 C1 C8 O2 14.3(3) . . . . ?
C2 C1 C8 O3 13.5(3) . . . . ?
C6 C1 C8 O3 -164.3(2) . . . . ?
O4 C7 O1 Co1 -23.8(3) . . . 2_654 ?
C3 C7 O1 Co1 156.96(16) . . . 2_654 ?
O3 C8 O2 Co1 -24.1(4) . . . . ?
C1 C8 O2 Co1 157.45(18) . . . . ?
O1 Co1 O2 C8 -97.6(2) 2_655 . . . ?
O1 Co1 O2 C8 -6.7(3) 3_455 . . . ?
O4 Co1 O2 C8 81.6(2) 7_755 . . . ?
O4 Co1 O2 C8 174.0(3) 6_556 . . . ?
O2 Co1 O2 C8 127.8(2) 4_655 . . . ?
O1 C7 O4 Co1 124.1(2) . . . 6_666 ?
C3 C7 O4 Co1 -56.6(3) . . . 6_666 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.85
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.157