# 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        'Can-Zhong Lu'
_publ_contact_author_email       CZLU@FJIRSM.AC.CN

_publ_section_title              
;
New (3, 4)-connected intrinsically chiral topology
observed in a homochiral coordination polymer from achiral precursors
;
loop_
_publ_author_name
'Can-Zhong Lu'
'Shan-Ci Chen'
'Shu-Mei Chen'
'Fei Wang'
'Xiao-Yuan Wu'
'Yi-Ming Xie'
'Rong-Min Yu'
'Jian Zhang'

# Attachment 'check1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 714946'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H4 Cu2 N6'
_chemical_formula_sum            'C7 H4 Cu2 N6'
_chemical_formula_weight         299.24

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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                   4.535(3)
_cell_length_b                   10.913(7)
_cell_length_c                   17.142(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     848.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2844
_cell_measurement_theta_min      2.2124
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    4.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_T_max  0.7889
_exptl_absorpt_process_details   'CrystalClear, Rigaku, 2005'

_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  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7255
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.44
_reflns_number_total             1916
_reflns_number_gt                1757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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^)+(0.1210P)^2^+0.0794P] 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       none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_number_reflns         1916
_refine_ls_number_parameters     148
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.004

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
Cu1 Cu 0.99074(18) 0.63055(7) 0.53754(4) 0.0287(3) Uani 1 1 d . . .
Cu2 Cu 1.0397(2) 0.69578(7) 0.17621(5) 0.0321(3) Uani 1 1 d . . .
N4 N 0.9903(13) 0.6987(4) 0.2985(3) 0.0267(11) Uani 1 1 d . . .
N1 N 0.9573(12) 0.6774(5) 0.4260(3) 0.0246(11) Uani 1 1 d . . .
N3 N 0.7932(12) 0.7788(5) 0.3259(3) 0.0271(11) Uani 1 1 d . . .
N2 N 0.7726(13) 0.7672(5) 0.4012(4) 0.0284(12) Uani 1 1 d . . .
N6 N 0.7835(17) 0.4987(6) 0.5867(4) 0.0378(15) Uani 1 1 d . . .
N5 N 1.6911(14) 0.3376(6) 0.3409(3) 0.0310(12) Uani 1 1 d . . .
C2 C 1.4482(16) 0.5135(6) 0.2864(3) 0.0292(14) Uani 1 1 d . . .
H2 H 1.42(2) 0.563(8) 0.229(6) 0.06(3) Uiso 1 1 d . . .
C5 C 1.5534(19) 0.3606(6) 0.4083(4) 0.0354(16) Uani 1 1 d D . .
H5 H 1.5915 0.3094 0.4505 0.042 Uiso 1 1 calc RD . .
C4 C 1.3593(18) 0.4553(7) 0.4186(4) 0.0366(16) Uani 1 1 d . . .
H3 H 1.23(2) 0.438(9) 0.471(6) 0.06(3) Uiso 1 1 d . . .
C3 C 1.2997(15) 0.5348(6) 0.3556(4) 0.0250(13) Uani 1 1 d . . .
C1 C 1.6399(18) 0.4162(6) 0.2807(5) 0.0306(14) Uani 1 1 d . . .
H1 H 1.76(2) 0.396(9) 0.241(6) 0.06(3) Uiso 1 1 d . . .
C6 C 1.0889(15) 0.6350(6) 0.3610(4) 0.0253(13) Uani 1 1 d . . .
C7 C 0.6592(18) 0.4217(6) 0.6170(4) 0.0320(15) 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
Cu1 0.0332(5) 0.0279(4) 0.0250(4) 0.0020(3) 0.0012(4) -0.0026(4)
Cu2 0.0346(5) 0.0281(4) 0.0337(5) -0.0043(3) -0.0033(4) -0.0042(4)
N4 0.033(3) 0.026(2) 0.021(2) 0.0029(18) 0.001(2) 0.003(3)
N1 0.019(3) 0.029(2) 0.025(2) 0.0009(19) -0.001(2) 0.003(2)
N3 0.028(3) 0.029(3) 0.024(3) 0.002(2) -0.003(2) 0.002(2)
N2 0.029(3) 0.025(3) 0.031(3) 0.003(2) -0.002(2) 0.007(2)
N6 0.052(4) 0.031(3) 0.031(3) 0.001(3) -0.002(3) -0.008(3)
N5 0.037(3) 0.031(3) 0.025(3) 0.004(2) -0.005(2) 0.007(2)
C2 0.032(4) 0.032(3) 0.024(3) 0.001(3) 0.003(3) 0.008(3)
C5 0.048(4) 0.032(3) 0.027(3) 0.007(3) 0.002(3) 0.010(3)
C4 0.041(4) 0.044(4) 0.025(3) 0.010(3) 0.003(3) 0.013(4)
C3 0.027(3) 0.022(3) 0.025(3) 0.001(2) -0.003(2) -0.001(3)
C1 0.033(4) 0.026(3) 0.032(3) 0.001(3) 0.004(3) 0.005(3)
C6 0.026(3) 0.025(3) 0.024(3) -0.002(2) 0.004(2) -0.001(3)
C7 0.041(4) 0.028(3) 0.027(3) 0.004(3) -0.001(3) -0.004(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
Cu1 N6 1.914(7) . ?
Cu1 N1 1.985(5) . ?
Cu1 N2 1.996(6) 4_566 ?
Cu2 C7 1.867(7) 2_664 ?
Cu2 N5 1.993(6) 3_855 ?
Cu2 N4 2.109(5) . ?
N4 N3 1.336(8) . ?
N4 C6 1.352(8) . ?
N1 C6 1.346(8) . ?
N1 N2 1.358(7) . ?
N3 N2 1.299(8) . ?
N2 Cu1 1.996(6) 4_466 ?
N6 C7 1.138(10) . ?
N5 C5 1.338(9) . ?
N5 C1 1.361(9) . ?
N5 Cu2 1.993(6) 3_845 ?
C2 C1 1.376(9) . ?
C2 C3 1.384(9) . ?
C2 H2 1.13(10) . ?
C5 C4 1.369(10) . ?
C5 H5 0.9300 . ?
C4 C3 1.412(9) . ?
C4 H3 1.08(11) . ?
C3 C6 1.456(9) . ?
C1 H1 0.91(11) . ?
C7 Cu2 1.867(7) 2_665 ?

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
N6 Cu1 N1 125.4(3) . . ?
N6 Cu1 N2 120.2(3) . 4_566 ?
N1 Cu1 N2 114.3(2) . 4_566 ?
C7 Cu2 N5 138.5(3) 2_664 3_855 ?
C7 Cu2 N4 119.9(3) 2_664 . ?
N5 Cu2 N4 101.5(2) 3_855 . ?
N3 N4 C6 106.2(5) . . ?
N3 N4 Cu2 115.5(4) . . ?
C6 N4 Cu2 138.1(4) . . ?
C6 N1 N2 105.2(5) . . ?
C6 N1 Cu1 132.5(4) . . ?
N2 N1 Cu1 122.4(4) . . ?
N2 N3 N4 109.5(5) . . ?
N3 N2 N1 109.7(5) . . ?
N3 N2 Cu1 120.9(4) . 4_466 ?
N1 N2 Cu1 129.3(5) . 4_466 ?
C7 N6 Cu1 178.7(6) . . ?
C5 N5 C1 117.2(6) . . ?
C5 N5 Cu2 124.0(5) . 3_845 ?
C1 N5 Cu2 118.8(5) . 3_845 ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 112(5) . . ?
C3 C2 H2 128(5) . . ?
N5 C5 C4 123.6(6) . . ?
N5 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H3 109(6) . . ?
C3 C4 H3 130(6) . . ?
C2 C3 C4 117.4(6) . . ?
C2 C3 C6 120.1(5) . . ?
C4 C3 C6 122.6(6) . . ?
N5 C1 C2 122.8(7) . . ?
N5 C1 H1 107(7) . . ?
C2 C1 H1 130(6) . . ?
N1 C6 N4 109.4(5) . . ?
N1 C6 C3 127.0(6) . . ?
N4 C6 C3 123.5(5) . . ?
N6 C7 Cu2 174.2(7) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.224