# 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        'Zheng-Ping Qiao'
_publ_contact_author_email       CESQZP@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Oriented growth of single crystalline Cu (111) flake
synthesized by pyrolysis of coordination polymer [(CuBr)2(bpy)]n
(bpy=2,2?-bipyridine)
;
loop_
_publ_author_name
'Zheng-Ping Qiao'
'Xiao-Ming Chen'
'Chaolun Liang'
'Zhi-Fang Liu'
;
Guang-Wei Xie
;
'Ai-Xin Zhu'

# Attachment 'CCDC_706676.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 706676'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Br8 Cu8 N8'
_chemical_formula_weight         1772.34

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   3.9045(10)
_cell_length_b                   15.876(4)
_cell_length_c                   19.915(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.596(6)
_cell_angle_gamma                90.00
_cell_volume                     1213.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    10.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2646
_exptl_absorpt_correction_T_max  0.5836
_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  'Bruker Apex CCD '
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6599
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2373
_reflns_number_gt                1663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'SAINT-PLUS for Windows NT, Ver. 6.0'
_computing_data_reduction        'SAINT-PLUS for Windows NT, Ver. 6.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL

_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.
;

_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)+(0.1000P)²+0.0000P] 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         2373
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.826
_refine_ls_shift/su_max          0.001
_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
Br1 Br -0.27375(13) 0.74809(3) 0.29850(3) 0.0454(2) Uani 1 1 d . . .
Br2 Br 0.36584(16) 0.74961(3) 0.48693(3) 0.0605(2) Uani 1 1 d . . .
Cu1 Cu 0.26819(19) 0.65201(4) 0.29096(4) 0.0644(3) Uani 1 1 d . . .
Cu2 Cu -0.2040(2) 0.74545(4) 0.41829(5) 0.0630(3) Uani 1 1 d . . .
N1 N 0.1591(10) 0.5412(2) 0.3319(2) 0.0435(10) Uani 1 1 d . . .
N2 N 0.0892(11) 0.5861(3) 0.2020(2) 0.0500(11) Uani 1 1 d . . .
C1 C 0.1989(15) 0.5218(4) 0.3981(3) 0.0557(14) Uani 1 1 d . . .
H1 H 0.2995 0.5618 0.4299 0.067 Uiso 1 1 calc R . .
C2 C 0.0974(17) 0.4448(4) 0.4222(3) 0.0630(15) Uani 1 1 d . . .
H2 H 0.1317 0.4330 0.4687 0.076 Uiso 1 1 calc R . .
C3 C -0.0542(15) 0.3876(4) 0.3748(3) 0.0579(15) Uani 1 1 d . . .
H3 H -0.1239 0.3355 0.3889 0.070 Uiso 1 1 calc R . .
C4 C -0.1049(14) 0.4064(3) 0.3060(3) 0.0499(13) Uani 1 1 d . . .
H4 H -0.2118 0.3678 0.2736 0.060 Uiso 1 1 calc R . .
C5 C 0.0067(11) 0.4841(3) 0.2859(3) 0.0394(11) Uani 1 1 d . . .
C6 C -0.0320(11) 0.5084(3) 0.2130(3) 0.0396(11) Uani 1 1 d . . .
C7 C -0.1799(14) 0.4567(3) 0.1595(3) 0.0514(13) Uani 1 1 d . . .
H7 H -0.2610 0.4034 0.1681 0.062 Uiso 1 1 calc R . .
C8 C -0.2057(17) 0.4846(4) 0.0939(3) 0.0637(16) Uani 1 1 d . . .
H8 H -0.3063 0.4505 0.0576 0.076 Uiso 1 1 calc R . .
C9 C -0.0816(18) 0.5638(4) 0.0815(3) 0.0665(16) Uani 1 1 d . . .
H9 H -0.0939 0.5837 0.0371 0.080 Uiso 1 1 calc R . .
C10 C 0.0586(15) 0.6115(4) 0.1364(3) 0.0585(15) Uani 1 1 d . . .
H10 H 0.1387 0.6650 0.1282 0.070 Uiso 1 1 calc R . .

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
Br1 0.0319(3) 0.0405(3) 0.0645(4) -0.0006(2) 0.0107(2) -0.00096(17)
Br2 0.0467(4) 0.0786(5) 0.0587(4) 0.0009(3) 0.0163(3) 0.0005(2)
Cu1 0.0705(5) 0.0371(4) 0.0888(6) -0.0100(3) 0.0231(4) -0.0160(3)
Cu2 0.0649(5) 0.0531(5) 0.0755(6) 0.0065(3) 0.0251(4) 0.0049(3)
N1 0.041(2) 0.036(2) 0.052(3) -0.0012(19) 0.007(2) 0.0015(17)
N2 0.051(2) 0.038(2) 0.065(3) -0.001(2) 0.022(2) -0.0031(18)
C1 0.058(4) 0.047(3) 0.061(4) -0.009(3) 0.007(3) 0.001(2)
C2 0.077(4) 0.049(3) 0.063(4) 0.006(3) 0.014(3) 0.010(3)
C3 0.071(4) 0.038(3) 0.072(4) 0.009(3) 0.032(3) -0.004(2)
C4 0.056(3) 0.034(2) 0.064(4) -0.006(2) 0.022(3) -0.006(2)
C5 0.034(2) 0.033(2) 0.053(3) -0.008(2) 0.014(2) 0.0001(18)
C6 0.031(2) 0.031(2) 0.059(3) -0.005(2) 0.013(2) 0.0042(18)
C7 0.049(3) 0.038(3) 0.064(4) 0.000(3) 0.004(3) -0.002(2)
C8 0.068(4) 0.066(4) 0.056(4) -0.007(3) 0.005(3) 0.007(3)
C9 0.082(4) 0.067(4) 0.051(3) 0.006(3) 0.012(3) 0.012(3)
C10 0.075(4) 0.042(3) 0.063(4) 0.009(3) 0.025(3) -0.001(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
Br1 Cu1 2.3343(9) 1_455 ?
Br1 Cu2 2.3511(12) . ?
Br1 Cu1 2.6350(10) . ?
Br2 Cu2 2.3532(11) 1_655 ?
Br2 Cu2 2.3887(12) . ?
Cu1 N1 2.018(4) . ?
Cu1 N2 2.066(5) . ?
Cu1 Br1 2.3343(9) 1_655 ?
Cu1 Cu2 3.3099(13) 1_655 ?
Cu2 Br2 2.3532(11) 1_455 ?
Cu2 Cu1 3.3099(13) 1_455 ?
N1 C1 1.335(7) . ?
N1 C5 1.347(6) . ?
N2 C10 1.351(7) . ?
N2 C6 1.354(6) . ?
C1 C2 1.398(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.483(8) . ?
C6 C7 1.384(7) . ?
C7 C8 1.366(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.359(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

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
Cu1 Br1 Cu2 89.89(3) 1_455 . ?
Cu1 Br1 Cu1 103.41(3) 1_455 . ?
Cu2 Br1 Cu1 95.92(3) . . ?
Cu2 Br2 Cu2 110.85(5) 1_655 . ?
N1 Cu1 N2 80.91(17) . . ?
N1 Cu1 Br1 139.47(12) . 1_655 ?
N2 Cu1 Br1 121.36(12) . 1_655 ?
N1 Cu1 Br1 104.51(12) . . ?
N2 Cu1 Br1 101.16(13) . . ?
Br1 Cu1 Br1 103.41(3) 1_655 . ?
N1 Cu1 Cu2 103.25(13) . 1_655 ?
N2 Cu1 Cu2 161.60(12) . 1_655 ?
Br1 Cu1 Cu2 45.26(3) 1_655 1_655 ?
Br1 Cu1 Cu2 95.18(3) . 1_655 ?
Br1 Cu2 Br2 128.84(5) . 1_455 ?
Br1 Cu2 Br2 120.13(4) . . ?
Br2 Cu2 Br2 110.85(5) 1_455 . ?
Br1 Cu2 Cu1 44.85(3) . 1_455 ?
Br2 Cu2 Cu1 92.71(4) 1_455 1_455 ?
Br2 Cu2 Cu1 146.52(3) . 1_455 ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Cu1 127.2(4) . . ?
C5 N1 Cu1 114.3(3) . . ?
C10 N2 C6 117.2(5) . . ?
C10 N2 Cu1 129.4(4) . . ?
C6 N2 Cu1 113.3(4) . . ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 122.1(5) . . ?
N2 C6 C7 121.6(5) . . ?
N2 C6 C5 114.9(5) . . ?
C7 C6 C5 123.5(5) . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.9(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 117.6(6) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
N2 C10 C9 124.3(6) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.111


