# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007
data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2007-11-19
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#------------------ SUBMISSION DETAILS --------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Felix Zamora'
_publ_contact_author_address     
;
Departamento de Quimica Inorganica
Universidad Autonoma de Madrid
28049 Madrid (Spain)
;
_publ_contact_author_email       p.sanz@uam.esFELIX.ZAMORA@UAM.ES
_publ_contact_author_fax         '+34 914974833'
_publ_contact_author_phone       '+34 914973161'
_publ_requested_coeditor_name    ?
_publ_contact_letter             ?
_publ_requested_category         FA

#------------------ TITLE AND AUTHOR LIST------------------------------------#

_publ_section_title              
;Direct evidence of nanowires formation from a Cu(I)
coordination polymer
;
loop_
_publ_author_name
F.Zamora
P.Amo-Ochoa
J.Gomez-Herrero
J.Martin-Gago
;
E.Mateo-Marti
;
'P.J.Sanz Miguel'
L.Welte

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_1
_database_code_depnum_ccdc_archive 'CCDC 667677'

_audit_creation_date             2007-11-19T13:34:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C6 H5 Br Cu N O2'
_chemical_formula_sum            'C6 H5 Br Cu N O2'
_chemical_formula_weight         266.56

#------------------ UNIT CELL INFORMATION -----------------------------------#

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.5964(10)
_cell_length_b                   3.8222(3)
_cell_length_c                   14.1437(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.612(4)
_cell_angle_gamma                90
_cell_volume                     756.15(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    9.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_process_details   sadabs

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            3879
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         67.67
_diffrn_reflns_theta_full        67.67
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_reflns_number_total             1355
_reflns_number_gt                1051
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

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

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.1262P)^2^+2.1510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1355
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_ref         0.1836
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0
_refine_diff_density_max         2.914
_refine_diff_density_min         -1.166
_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.
;

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu1 Cu 0.42615(9) 0.2122(3) 0.73320(9) 0.0226(4) Uani 1 d . . .
Br1 Br 0.57601(6) 0.2092(2) 0.87799(6) 0.0195(4) Uani 1 d . . .
N1 N 0.3176(5) 0.185(2) 0.7948(6) 0.0277(17) Uani 1 d . . .
C2 C 0.3290(6) 0.275(2) 0.8867(6) 0.0187(17) Uani 1 d . . .
H2 H 0.3902 0.3567 0.9239 0.022 Uiso 1 calc R . .
C3 C 0.2571(6) 0.261(2) 0.9333(6) 0.0188(17) Uani 1 d . . .
H3 H 0.2665 0.3507 0.998 0.023 Uiso 1 calc R . .
C4 C 0.1714(6) 0.109(3) 0.8817(6) 0.0265(19) Uani 1 d . . .
C5 C 0.1588(6) -0.013(3) 0.7879(7) 0.030(2) Uani 1 d . . .
H5 H 0.1005 -0.1213 0.7526 0.037 Uiso 1 calc R . .
C6 C 0.2327(6) 0.024(2) 0.7454(6) 0.0266(19) Uani 1 d . . .
H6 H 0.2248 -0.0635 0.6807 0.032 Uiso 1 calc R . .
C7 C 0.0952(6) 0.075(3) 0.9333(7) 0.030(2) Uani 1 d . . .
O8 O 0.0187(5) -0.092(2) 0.8859(5) 0.0419(18) Uani 1 d . . .
H8 H -0.0197 -0.0985 0.9202 0.063 Uiso 1 calc R . .
O9 O 0.1092(5) 0.201(2) 1.0186(5) 0.0356(17) Uani 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 0.0203(7) 0.0313(8) 0.0166(7) 0.0001(5) 0.0061(5) -0.0021(5)
Br1 0.0190(5) 0.0241(5) 0.0130(5) -0.0009(3) 0.0007(3) 0.0001(3)
N1 0.017(3) 0.044(5) 0.022(4) -0.002(3) 0.005(3) -0.001(3)
C2 0.012(3) 0.026(4) 0.016(4) -0.004(3) -0.001(3) 0.000(3)
C3 0.019(4) 0.020(4) 0.016(4) 0.003(3) 0.004(3) 0.003(3)
C4 0.028(4) 0.030(5) 0.022(4) 0.005(4) 0.008(4) 0.003(4)
C5 0.025(4) 0.031(5) 0.033(5) 0.003(4) 0.005(4) 0.000(4)
C6 0.029(4) 0.025(4) 0.023(4) 0.002(3) 0.003(3) 0.007(4)
C7 0.024(4) 0.029(5) 0.039(5) 0.001(4) 0.012(4) -0.001(4)
O8 0.027(3) 0.063(5) 0.035(4) 0.000(4) 0.008(3) -0.009(4)
O9 0.025(3) 0.063(5) 0.021(3) -0.008(3) 0.010(3) -0.008(3)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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 N1 2.017(8) . ?
Cu1 Br1 2.4605(15) 2_656 ?
Cu1 Br1 2.4783(15) 2_646 ?
Cu1 Br1 2.5332(15) . ?
Cu1 Cu1 2.8177(19) 2_656 ?
Cu1 Cu1 2.8177(19) 2_646 ?
Br1 Cu1 2.4605(15) 2_646 ?
Br1 Cu1 2.4783(15) 2_656 ?
N1 C2 1.310(11) . ?
N1 C6 1.381(12) . ?
C2 C3 1.391(13) . ?
C2 H2 0.95 . ?
C3 C4 1.382(13) . ?
C3 H3 0.95 . ?
C4 C5 1.368(13) . ?
C4 C7 1.501(12) . ?
C5 C6 1.383(13) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 O9 1.260(12) . ?
C7 O8 1.296(12) . ?
O8 H8 0.84 . ?

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 Cu1 Br1 116.6(2) . 2_656 ?
N1 Cu1 Br1 111.4(2) . 2_646 ?
Br1 Cu1 Br1 101.41(5) 2_656 2_646 ?
N1 Cu1 Br1 104.7(2) . . ?
Br1 Cu1 Br1 111.75(6) 2_656 . ?
Br1 Cu1 Br1 111.15(6) 2_646 . ?
N1 Cu1 Cu1 128.3(2) . 2_656 ?
Br1 Cu1 Cu1 56.88(3) 2_656 2_656 ?
Br1 Cu1 Cu1 120.23(7) 2_646 2_656 ?
Br1 Cu1 Cu1 54.87(5) . 2_656 ?
N1 Cu1 Cu1 123.3(2) . 2_646 ?
Br1 Cu1 Cu1 120.06(7) 2_656 2_646 ?
Br1 Cu1 Cu1 56.72(3) 2_646 2_646 ?
Br1 Cu1 Cu1 54.44(5) . 2_646 ?
Cu1 Cu1 Cu1 85.41(7) 2_656 2_646 ?
Cu1 Br1 Cu1 101.41(5) 2_646 2_656 ?
Cu1 Br1 Cu1 68.68(4) 2_646 . ?
Cu1 Br1 Cu1 68.41(4) 2_656 . ?
C2 N1 C6 117.4(8) . . ?
C2 N1 Cu1 121.5(6) . . ?
C6 N1 Cu1 120.5(6) . . ?
N1 C2 C3 124.1(8) . . ?
N1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C4 C3 C2 117.3(8) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 C7 122.0(9) . . ?
C3 C4 C7 117.6(8) . . ?
C4 C5 C6 118.7(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 121.6(8) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O9 C7 O8 124.4(8) . . ?
O9 C7 C4 119.5(8) . . ?
O8 C7 C4 116.1(9) . . ?
C7 O8 H8 109.5 . . ?