#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:40:08 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179591 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505674.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4505674
loop_
_publ_author_name
'Haddad, Salim'
'Awwadi, Firas'
'Willett, Roger D.'
_publ_section_title
;
 A Planar Bibridged Cu10Br222-Oligomer:  Dimensional Reduction and
 Recombination of the CuBr2Lattice via the
 N−H···Br-and the
 C−Br···Br-Synthons
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              501
_journal_paper_doi               10.1021/cg030009n
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C5 H4 Br13 Cu5 N'
_chemical_formula_weight         1434.62
_chemical_name_common            (35DBP)2Cu10Br22
_chemical_name_systematic
; 
Bis(3,5-dibromopyridinium)duoeicosobromodecacuprate(II) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.151(8)
_cell_angle_beta                 97.030(9)
_cell_angle_gamma                98.851(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8102(14)
_cell_length_b                   10.0076(13)
_cell_length_c                   12.8246(14)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      5.83
_cell_volume                     1195.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.102
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.1369
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XSCANS in Bruker SHELXTL'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    3.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralallpiped
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.00042(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                1649
_reflns_number_total             3188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg030009n_s1.cif
_cod_data_source_block           p-1l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.4645(2) 0.1624(3) 1.24503(15) 0.0380(7) Uani 1 1 d .
Cu2 Cu 0.3597(3) 0.1197(3) 0.96272(15) 0.0385(7) Uani 1 1 d .
Cu3 Cu 0.2728(3) 0.0760(3) 0.68435(15) 0.0408(7) Uani 1 1 d .
Cu4 Cu 0.1825(3) 0.0429(3) 0.41000(15) 0.0418(7) Uani 1 1 d .
Cu5 Cu 0.0538(3) 0.0162(3) 0.13793(15) 0.0382(7) Uani 1 1 d .
Br1 Br 0.4560(2) -0.0002(2) 1.35488(13) 0.0429(6) Uani 1 1 d .
Br2 Br 0.3525(2) -0.0308(2) 1.08537(12) 0.0363(6) Uani 1 1 d .
Br3 Br 0.2447(2) -0.0729(2) 0.80957(12) 0.0356(6) Uani 1 1 d .
Br4 Br 0.1478(2) -0.1085(2) 0.53095(13) 0.0392(6) Uani 1 1 d .
Br5 Br 0.0479(2) -0.1366(2) 0.25733(12) 0.0378(6) Uani 1 1 d .
Br6 Br 0.0552(2) 0.1718(2) 0.01808(13) 0.0375(6) Uani 1 1 d .
Br7 Br 0.1667(2) 0.2017(2) 0.29208(12) 0.0356(6) Uani 1 1 d .
Br8 Br 0.2842(2) 0.2297(2) 0.56556(13) 0.0420(6) Uani 1 1 d .
Br9 Br 0.3519(2) 0.2686(2) 0.84104(13) 0.0408(6) Uani 1 1 d .
Br10 Br 0.4736(2) 0.3054(2) 1.11465(13) 0.0423(6) Uani 1 1 d .
Br11 Br 0.5585(2) 0.3661(2) 1.38675(14) 0.0480(7) Uani 1 1 d .
N1 N 0.7007(19) 0.397(2) 1.6383(12) 0.056(5) Uani 1 1 d .
H1 H 0.6339 0.3711 1.5837 0.067 Uiso 1 1 calc R
C2 C 0.6702(19) 0.391(2) 1.7404(13) 0.045(6) Uani 1 1 d .
H2 H 0.5799 0.3617 1.7520 0.054 Uiso 1 1 calc R
C3 C 0.7834(18) 0.432(2) 1.8237(13) 0.032(5) Uani 1 1 d .
C4 C 0.913(2) 0.480(2) 1.8110(14) 0.042(5) Uani 1 1 d .
H4 H 0.9859 0.5098 1.8699 0.050 Uiso 1 1 calc R
C5 C 0.9370(19) 0.484(2) 1.7083(16) 0.045(6) Uani 1 1 d .
C6 C 0.833(2) 0.442(2) 1.6216(15) 0.055(7) Uani 1 1 d .
H6 H 0.8516 0.4442 1.5524 0.066 Uiso 1 1 calc R
Br13 Br 0.7417(3) 0.4288(3) 1.96245(15) 0.0574(7) Uani 1 1 d .
Br15 Br 1.1188(3) 0.5386(3) 1.68004(17) 0.0640(8) Uani 1 1 d .
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'
Cu Cu 0.3201 1.2651 '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'
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
Br11 Cu1 Br1 97.09(10) . .
Br11 Cu1 Br10 89.19(11) . .
Br1 Cu1 Br10 173.18(14) . .
Br11 Cu1 Br2 172.86(12) . .
Br1 Cu1 Br2 89.18(11) . .
Br10 Cu1 Br2 84.71(9) . .
Br10 Cu2 Br9 93.61(12) . .
Br10 Cu2 Br2 87.31(9) . .
Br9 Cu2 Br2 176.49(14) . .
Br10 Cu2 Br3 178.94(13) . .
Br9 Cu2 Br3 87.40(9) . .
Br2 Cu2 Br3 91.69(11) . .
Br9 Cu3 Br8 91.43(11) . .
Br9 Cu3 Br4 168.70(14) . .
Br8 Cu3 Br4 88.14(9) . .
Br9 Cu3 Br3 87.12(9) . .
Br8 Cu3 Br3 175.37(14) . .
Br4 Cu3 Br3 92.42(11) . .
Br8 Cu4 Br5 171.74(15) . .
Br8 Cu4 Br4 88.28(9) . .
Br5 Cu4 Br4 91.36(11) . .
Br8 Cu4 Br7 92.50(11) . .
Br5 Cu4 Br7 86.12(9) . .
Br4 Cu4 Br7 167.78(14) . .
Br7 Cu5 Br5 87.52(9) . .
Br7 Cu5 Br6 178.78(14) . 2
Br5 Cu5 Br6 92.45(11) . 2
Br7 Cu5 Br6 92.42(11) . .
Br5 Cu5 Br6 178.83(14) . .
Br6 Cu5 Br6 87.62(9) 2 .
Cu2 Br2 Cu1 93.09(11) . .
Cu2 Br3 Cu3 91.16(11) . .
Cu3 Br4 Cu4 90.92(11) . .
Cu5 Br5 Cu4 93.21(11) . .
Cu5 Br6 Cu5 92.38(9) 2 .
Cu5 Br7 Cu4 92.64(11) . .
Cu4 Br8 Cu3 92.10(11) . .
Cu2 Br9 Cu3 93.07(11) . .
Cu2 Br10 Cu1 94.85(11) . .
C6 N1 C2 122.3(17) . .
C3 C2 N1 115.3(17) . .
C4 C3 C2 124.0(16) . .
C4 C3 Br13 120.4(14) . .
C2 C3 Br13 115.4(14) . .
C3 C4 C5 117.9(17) . .
C6 C5 C4 122.1(19) . .
C6 C5 Br15 116.5(15) . .
C4 C5 Br15 121.3(14) . .
C5 C6 N1 118.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Br11 2.374(3) .
Cu1 Br1 2.381(3) .
Cu1 Br10 2.436(3) .
Cu1 Br2 2.477(3) .
Cu2 Br10 2.383(3) .
Cu2 Br9 2.393(3) .
Cu2 Br2 2.412(3) .
Cu2 Br3 2.431(3) .
Cu3 Br9 2.398(3) .
Cu3 Br8 2.399(3) .
Cu3 Br4 2.417(3) .
Cu3 Br3 2.438(3) .
Cu4 Br8 2.390(3) .
Cu4 Br5 2.417(3) .
Cu4 Br4 2.421(3) .
Cu4 Br7 2.439(3) .
Cu5 Br7 2.397(3) .
Cu5 Br5 2.397(3) .
Cu5 Br6 2.415(3) 2
Cu5 Br6 2.424(3) .
Br6 Cu5 2.415(3) 2
N1 C6 1.37(3) .
N1 C2 1.39(2) .
C2 C3 1.38(2) .
C3 C4 1.34(2) .
C3 Br13 1.881(15) .
C4 C5 1.37(2) .
C5 C6 1.35(3) .
C5 Br15 1.886(19) .
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_4
Br10 Cu2 Br2 Cu1 1.54(11) . .
Br9 Cu2 Br2 Cu1 -104(2) . .
Br3 Cu2 Br2 Cu1 -178.81(10) . .
Br11 Cu1 Br2 Cu2 30.0(10) . .
Br1 Cu1 Br2 Cu2 -178.46(11) . .
Br10 Cu1 Br2 Cu2 -1.51(11) . .
Br10 Cu2 Br3 Cu3 -156(8) . .
Br9 Cu2 Br3 Cu3 8.36(11) . .
Br2 Cu2 Br3 Cu3 -175.03(11) . .
Br9 Cu3 Br3 Cu2 -8.34(11) . .
Br8 Cu3 Br3 Cu2 -80.2(17) . .
Br4 Cu3 Br3 Cu2 -177.04(11) . .
Br9 Cu3 Br4 Cu4 93.6(6) . .
Br8 Cu3 Br4 Cu4 5.56(12) . .
Br3 Cu3 Br4 Cu4 -179.03(11) . .
Br8 Cu4 Br4 Cu3 -5.58(12) . .
Br5 Cu4 Br4 Cu3 -177.33(11) . .
Br7 Cu4 Br4 Cu3 -99.5(6) . .
Br7 Cu5 Br5 Cu4 -5.46(12) . .
Br6 Cu5 Br5 Cu4 173.32(11) 2 .
Br6 Cu5 Br5 Cu4 -93(7) . .
Br8 Cu4 Br5 Cu5 86.0(8) . .
Br4 Cu4 Br5 Cu5 173.40(11) . .
Br7 Cu4 Br5 Cu5 5.37(11) . .
Br7 Cu5 Br6 Cu5 178.78(13) . 2
Br5 Cu5 Br6 Cu5 -94(7) . 2
Br6 Cu5 Br6 Cu5 0.0 2 2
Br5 Cu5 Br7 Cu4 5.41(11) . .
Br6 Cu5 Br7 Cu4 -83(6) 2 .
Br6 Cu5 Br7 Cu4 -175.76(11) . .
Br8 Cu4 Br7 Cu5 -177.21(11) . .
Br5 Cu4 Br7 Cu5 -5.37(11) . .
Br4 Cu4 Br7 Cu5 -83.8(6) . .
Br5 Cu4 Br8 Cu3 93.3(8) . .
Br4 Cu4 Br8 Cu3 5.63(12) . .
Br7 Cu4 Br8 Cu3 173.43(11) . .
Br9 Cu3 Br8 Cu4 -174.35(11) . .
Br4 Cu3 Br8 Cu4 -5.64(12) . .
Br3 Cu3 Br8 Cu4 -102.7(17) . .
Br10 Cu2 Br9 Cu3 171.20(11) . .
Br2 Cu2 Br9 Cu3 -84(2) . .
Br3 Cu2 Br9 Cu3 -8.51(11) . .
Br8 Cu3 Br9 Cu2 -175.91(11) . .
Br4 Cu3 Br9 Cu2 96.4(6) . .
Br3 Cu3 Br9 Cu2 8.48(11) . .
Br9 Cu2 Br10 Cu1 175.04(11) . .
Br2 Cu2 Br10 Cu1 -1.57(11) . .
Br3 Cu2 Br10 Cu1 -21(8) . .
Br11 Cu1 Br10 Cu2 -174.74(11) . .
Br1 Cu1 Br10 Cu2 28.2(12) . .
Br2 Cu1 Br10 Cu2 1.53(11) . .
C6 N1 C2 C3 -1(3) . .
N1 C2 C3 C4 3(3) . .
N1 C2 C3 Br13 178.6(14) . .
C2 C3 C4 C5 -2(3) . .
Br13 C3 C4 C5 -178.2(15) . .
C3 C4 C5 C6 0(3) . .
C3 C4 C5 Br15 -175.9(16) . .
C4 C5 C6 N1 1(3) . .
Br15 C5 C6 N1 177.5(17) . .
C2 N1 C6 C5 -1(3) . .
