# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Shilun Qiu'
_publ_contact_author_address     
;
Department of Chemistry
Jilin University
State Key Lab. of Inorganic
Synthesis & Preparative Chemistry
Changchun
130012
CHINA
;
_publ_contact_author_email       sqiu@mail.jlu.edu.cn
_publ_contact_author_phone       +86-431-5168331
_publ_contact_author_fax         +86-431-5168331

_publ_section_title              
;
A novel chiral layered Co(II) coordination polymer
with helical chains from achiral materials
;
loop_
_publ_author_name
'Shilun Qiu'
'Qianrong Fang'
'Jinyu Sun'
'Ge Tian'
'Yan Wei'
'Ming Xue'
;
Xiaoyu Yang
;
'Guangshan Zhu'

data_[Co(PDC)(H2O)2(H2O)]
_database_code_depnum_ccdc_archive 'CCDC 252681'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_absolute_configuration unk
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C7 H9 Co N O7'
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08

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'
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   P212121

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

_cell_length_a                   7.363(2)
_cell_length_b                   9.422(3)
_cell_length_c                   13.976(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     969.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      23.24

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            2225
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         23.24
_reflns_number_total             1374
_reflns_number_gt                1300
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0471P)^2^+0.0623P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         1374
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.4792(6) 0.7310(5) 0.6754(3) 0.0241(11) Uani 1 1 d . . .
H1 H 0.4558 0.8056 0.7172 0.029 Uiso 1 1 calc R . .
C2 C 0.6510(7) 0.7209(5) 0.6349(3) 0.0242(11) Uani 1 1 d . . .
C3 C 0.6834(7) 0.6098(6) 0.5716(3) 0.0288(11) Uani 1 1 d . . .
H3 H 0.7977 0.5986 0.5442 0.035 Uiso 1 1 calc R . .
C4 C 0.5441(7) 0.5154(5) 0.5493(4) 0.0283(12) Uani 1 1 d . . .
H4 H 0.5623 0.4426 0.5054 0.034 Uiso 1 1 calc R . .
C5 C 0.3797(7) 0.5325(5) 0.5937(3) 0.0231(11) Uani 1 1 d . . .
C7 C 0.2209(7) 0.4325(5) 0.5782(3) 0.0243(12) Uani 1 1 d . . .
C6 C 0.7978(7) 0.8225(5) 0.6636(3) 0.0217(12) Uani 1 1 d . . .
N1 N 0.3455(6) 0.6382(4) 0.6571(3) 0.0234(9) Uani 1 1 d . . .
O6 O -0.1377(5) 0.5214(4) 0.7926(3) 0.0362(9) Uani 1 1 d . . .
O5 O 0.1585(5) 0.7462(3) 0.8439(2) 0.0321(9) Uani 1 1 d . . .
O4 O 0.7505(5) 0.9470(3) 0.6833(3) 0.0284(8) Uani 1 1 d . . .
O1 O 0.0794(5) 0.4584(3) 0.6257(2) 0.0277(8) Uani 1 1 d . . .
O2 O 0.2379(5) 0.3320(3) 0.5205(2) 0.0339(9) Uani 1 1 d . . .
O3 O 0.9599(5) 0.7793(3) 0.6658(2) 0.0274(8) Uani 1 1 d . . .
O7 O 0.4317(6) 0.0848(5) 0.6105(3) 0.0577(12) Uani 1 1 d . . .
Co1 Co 0.09791(8) 0.60542(6) 0.73554(4) 0.0218(2) 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 0.023(3) 0.019(2) 0.030(3) -0.003(2) -0.002(2) -0.005(2)
C2 0.024(3) 0.024(3) 0.025(3) 0.001(2) -0.003(2) 0.002(2)
C3 0.018(3) 0.034(3) 0.034(3) -0.001(3) 0.006(2) -0.003(3)
C4 0.025(3) 0.028(3) 0.031(3) -0.008(2) 0.005(2) -0.001(2)
C5 0.026(3) 0.018(2) 0.026(2) -0.0003(19) 0.000(2) 0.003(2)
C7 0.027(3) 0.022(3) 0.024(3) 0.001(2) -0.004(2) -0.003(2)
C6 0.021(3) 0.023(3) 0.020(2) 0.005(2) 0.001(2) 0.001(2)
N1 0.023(2) 0.021(2) 0.026(2) -0.0009(16) 0.0010(17) -0.0001(18)
O6 0.029(2) 0.030(2) 0.050(2) 0.0105(16) 0.0111(17) 0.0032(17)
O5 0.040(2) 0.0260(18) 0.0304(18) -0.0037(15) -0.0040(16) 0.0076(17)
O4 0.0227(19) 0.0192(18) 0.043(2) -0.0040(15) -0.0057(17) 0.0008(16)
O1 0.024(2) 0.0245(16) 0.0347(18) -0.0066(14) 0.0038(18) -0.0059(16)
O2 0.035(2) 0.0298(19) 0.037(2) -0.0129(17) 0.0051(18) -0.0069(18)
O3 0.0194(19) 0.0239(17) 0.0390(19) -0.0007(15) -0.0006(15) 0.0005(16)
O7 0.034(2) 0.072(3) 0.067(3) 0.023(2) 0.011(2) -0.004(2)
Co1 0.0184(4) 0.0188(3) 0.0280(3) -0.0021(3) 0.0018(3) -0.0001(3)

_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 N1 1.341(6) . ?
C1 C2 1.389(7) . ?
C2 C3 1.391(7) . ?
C2 C6 1.498(7) . ?
C3 C4 1.393(7) . ?
C4 C5 1.370(7) . ?
C5 N1 1.357(6) . ?
C5 C7 1.517(7) . ?
C7 O2 1.249(6) . ?
C7 O1 1.260(6) . ?
C6 O4 1.255(5) . ?
C6 O3 1.261(6) . ?
N1 Co1 2.149(4) . ?
O6 Co1 2.067(3) . ?
O5 Co1 2.062(3) . ?
O4 Co1 2.182(3) 3_656 ?
O1 Co1 2.072(3) . ?
O3 Co1 2.160(3) 1_655 ?
Co1 O3 2.160(3) 1_455 ?
Co1 O4 2.182(3) 3_646 ?

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 123.1(4) . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 C6 120.3(4) . . ?
C3 C2 C6 121.8(4) . . ?
C2 C3 C4 119.7(4) . . ?
C5 C4 C3 118.3(5) . . ?
N1 C5 C4 123.1(5) . . ?
N1 C5 C7 114.0(4) . . ?
C4 C5 C7 122.9(4) . . ?
O2 C7 O1 124.7(4) . . ?
O2 C7 C5 119.1(4) . . ?
O1 C7 C5 116.2(4) . . ?
O4 C6 O3 124.0(5) . . ?
O4 C6 C2 117.1(4) . . ?
O3 C6 C2 118.9(4) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Co1 128.3(3) . . ?
C5 N1 Co1 112.6(3) . . ?
C6 O4 Co1 127.7(3) . 3_656 ?
C7 O1 Co1 117.7(3) . . ?
C6 O3 Co1 134.5(3) . 1_655 ?
O5 Co1 O6 98.32(15) . . ?
O5 Co1 O1 171.24(14) . . ?
O6 Co1 O1 88.53(14) . . ?
O5 Co1 N1 95.64(15) . . ?
O6 Co1 N1 164.50(14) . . ?
O1 Co1 N1 76.97(14) . . ?
O5 Co1 O3 86.85(13) . 1_455 ?
O6 Co1 O3 93.99(13) . 1_455 ?
O1 Co1 O3 98.16(13) . 1_455 ?
N1 Co1 O3 93.45(14) . 1_455 ?
O5 Co1 O4 86.98(13) . 3_646 ?
O6 Co1 O4 88.10(14) . 3_646 ?
O1 Co1 O4 87.81(13) . 3_646 ?
N1 Co1 O4 85.95(15) . 3_646 ?
O3 Co1 O4 173.71(13) 1_455 3_646 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        23.24
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.068