#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:22:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179892 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/88/7018826.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_7018826
loop_
_publ_author_name
'Ni, Jia'
'Wei, Kai-Ju'
'Min, Yuanzeng'
'Chen, Yaowen'
'Zhan, Shunze'
'Li, Dan'
'Liu, Yangzhong'
_publ_section_title
;
 Copper(i) coordination polymers of 2,2'-dipyridylamine derivatives:
 syntheses, structures, and luminescence.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5280
_journal_page_last               5293
_journal_paper_doi               10.1039/c2dt12032a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C13 H10 Br3 Cu3 N3 O0'
_chemical_formula_weight         638.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3130(9)
_cell_length_b                   17.5191(12)
_cell_length_c                   7.3772(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1542.47(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       'φ and ω-scan'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7232
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.865
_exptl_absorpt_correction_T_max  0.3301
_exptl_absorpt_correction_T_min  0.2000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+2.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                2173
_reflns_number_total             2697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12032a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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      P2(1)/c
_cod_database_code               7018826
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'
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
Br1 Br 0.59145(6) 1.23244(4) 0.06617(10) 0.0450(2) Uani 1 1 d .
Br2 Br 0.88536(5) 1.18658(4) -0.02609(9) 0.0357(2) Uani 1 1 d .
Br3 Br 0.78398(5) 1.09013(4) -0.54977(9) 0.0371(2) Uani 1 1 d .
C1 C 0.5778(6) 1.0462(4) -0.1753(9) 0.0398(16) Uani 1 1 d .
H1 H 0.5575 1.0973 -0.1926 0.048 Uiso 1 1 calc R
C2 C 0.5079(5) 0.9923(4) -0.2780(9) 0.0407(17) Uani 1 1 d .
H2 H 0.4403 1.0064 -0.3587 0.049 Uiso 1 1 calc R
C3 C 0.5401(6) 0.9168(4) -0.2589(9) 0.0418(17) Uani 1 1 d .
H3 H 0.4943 0.8789 -0.3256 0.050 Uiso 1 1 calc R
C4 C 0.6421(6) 0.8984(4) -0.1382(10) 0.0396(16) Uani 1 1 d .
H4 H 0.6677 0.8483 -0.1278 0.048 Uiso 1 1 calc R
C5 C 0.7046(5) 0.9554(3) -0.0344(8) 0.0262(13) Uani 1 1 d .
C6 C 0.8114(5) 0.8923(3) 0.2469(8) 0.0272(13) Uani 1 1 d .
C7 C 0.7132(5) 0.8690(4) 0.2935(9) 0.0363(15) Uani 1 1 d .
H7 H 0.6442 0.8843 0.2192 0.044 Uiso 1 1 calc R
C8 C 0.7166(6) 0.8241(4) 0.4465(9) 0.0408(16) Uani 1 1 d .
H8 H 0.6509 0.8073 0.4742 0.049 Uiso 1 1 calc R
C9 C 0.8213(6) 0.8039(4) 0.5605(9) 0.0409(17) Uani 1 1 d .
H9 H 0.8275 0.7755 0.6691 0.049 Uiso 1 1 calc R
C10 C 0.9144(6) 0.8274(4) 0.5056(9) 0.0369(15) Uani 1 1 d .
H10 H 0.9841 0.8136 0.5800 0.044 Uiso 1 1 calc R
C11 C 0.9073(5) 0.9693(3) 0.0512(8) 0.0270(13) Uani 1 1 d .
C12 C 0.9170(5) 0.9649(4) -0.1333(8) 0.0302(13) Uani 1 1 d .
H12 H 0.8605 0.9418 -0.2237 0.036 Uiso 1 1 calc R
C13 C 0.9909(5) 1.0055(3) 0.1826(8) 0.0261(13) Uani 1 1 d .
H13A H 0.9848 1.0098 0.3054 0.031 Uiso 1 1 calc R
Cu1 Cu 0.75421(9) 1.11517(6) 0.11050(13) 0.0522(3) Uani 1 1 d .
Cu2 Cu 0.72119(9) 1.27343(7) -0.12536(16) 0.0640(3) Uani 1 1 d .
Cu3 Cu 0.93925(7) 1.12129(6) -0.27754(12) 0.0479(3) Uani 1 1 d .
N1 N 0.6741(4) 1.0286(3) -0.0508(7) 0.0326(12) Uani 1 1 d .
N2 N 0.8087(4) 0.9389(3) 0.0946(7) 0.0286(11) Uani 1 1 d .
N3 N 0.9119(4) 0.8692(3) 0.3516(7) 0.0292(11) 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'
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'
O O 0.0106 0.0060 '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
Cu2 Br1 Cu2 100.23(5) 4_586 .
Cu2 Br1 Cu1 65.13(4) 4_586 .
Cu2 Br1 Cu1 74.91(4) . .
Cu3 Br2 Cu1 114.16(4) . .
Cu3 Br2 Cu2 114.90(4) . .
Cu1 Br2 Cu2 82.15(4) . .
Cu3 Br3 Cu1 132.44(4) . 1_554
Cu3 Br3 Cu2 95.96(4) . 4_585
Cu1 Br3 Cu2 69.47(4) 1_554 4_585
N1 C1 C2 123.1(6) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 118.6(6) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 118.7(6) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 118.9(6) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 122.8(6) . .
N1 C5 N2 116.3(5) . .
C4 C5 N2 120.9(6) . .
N3 C6 N2 118.5(5) . .
N3 C6 C7 119.9(6) . .
N2 C6 C7 121.6(5) . .
C8 C7 C6 121.2(6) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 118.5(6) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 117.4(6) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
N3 C10 C9 124.5(6) . .
N3 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
C13 C11 C12 118.8(6) . .
C13 C11 N2 122.6(5) . .
C12 C11 N2 118.5(5) . .
C13 C12 C11 120.7(6) 3_775 .
C13 C12 H12 119.6 3_775 .
C11 C12 H12 119.6 . .
C12 C13 C11 120.5(5) 3_775 .
C12 C13 Cu3 99.5(4) 3_775 3_775
C11 C13 Cu3 86.1(4) . 3_775
C12 C13 H13A 119.7 3_775 .
C11 C13 H13A 119.7 . .
Cu3 C13 H13A 84.4 3_775 .
N1 Cu1 Br2 114.57(15) . .
N1 Cu1 Br3 112.97(15) . 1_556
Br2 Cu1 Br3 123.91(4) . 1_556
N1 Cu1 Br1 104.26(15) . .
Br2 Cu1 Br1 95.82(4) . .
Br3 Cu1 Br1 99.75(4) 1_556 .
N1 Cu1 Cu2 141.34(16) . 4_586
Br2 Cu1 Cu2 98.67(4) . 4_586
Br3 Cu1 Cu2 56.10(3) 1_556 4_586
Br1 Cu1 Cu2 50.79(3) . 4_586
Br1 Cu2 Br1 98.81(5) 4_585 .
Br1 Cu2 Br2 123.10(5) 4_585 .
Br1 Cu2 Br2 104.18(5) . .
Br1 Cu2 Br3 109.85(5) 4_585 4_586
Br1 Cu2 Br3 110.60(5) . 4_586
Br2 Cu2 Br3 109.27(5) . 4_586
Br1 Cu2 Cu1 64.08(4) 4_585 4_585
Br1 Cu2 Cu1 143.57(5) . 4_585
Br2 Cu2 Cu1 112.11(5) . 4_585
Br3 Cu2 Cu1 54.43(3) 4_586 4_585
N3 Cu3 Br2 127.05(15) 3_775 .
N3 Cu3 C13 82.8(2) 3_775 3_775
Br2 Cu3 C13 111.01(14) . 3_775
N3 Cu3 Br3 111.50(14) 3_775 .
Br2 Cu3 Br3 115.26(4) . .
C13 Cu3 Br3 100.44(14) 3_775 .
C5 N1 C1 117.7(6) . .
C5 N1 Cu1 125.5(4) . .
C1 N1 Cu1 116.7(4) . .
C6 N2 C5 120.0(5) . .
C6 N2 C11 123.3(5) . .
C5 N2 C11 116.6(5) . .
C10 N3 C6 118.3(5) . .
C10 N3 Cu3 115.7(4) . 3_775
C6 N3 Cu3 125.4(4) . 3_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu2 2.4398(13) 4_586
Br1 Cu2 2.4848(13) .
Br1 Cu1 2.8321(13) .
Br2 Cu3 2.4074(11) .
Br2 Cu1 2.4472(12) .
Br2 Cu2 2.4918(13) .
Br3 Cu3 2.4694(11) .
Br3 Cu1 2.4812(11) 1_554
Br3 Cu2 2.5318(14) 4_585
C1 N1 1.345(8) .
C1 C2 1.373(10) .
C1 H1 0.9300 .
C2 C3 1.379(11) .
C2 H2 0.9300 .
C3 C4 1.387(10) .
C3 H3 0.9300 .
C4 C5 1.374(9) .
C4 H4 0.9300 .
C5 N1 1.333(8) .
C5 N2 1.425(7) .
C6 N3 1.349(8) .
C6 N2 1.383(7) .
C6 C7 1.397(9) .
C7 C8 1.368(9) .
C7 H7 0.9300 .
C8 C9 1.401(10) .
C8 H8 0.9300 .
C9 C10 1.369(9) .
C9 H9 0.9300 .
C10 N3 1.346(8) .
C10 H10 0.9300 .
C11 C13 1.382(8) .
C11 C12 1.397(8) .
C11 N2 1.433(7) .
C12 C13 1.374(8) 3_775
C12 H12 0.9300 .
C13 C12 1.374(8) 3_775
C13 Cu3 2.422(6) 3_775
C13 H13A 0.9300 .
Cu1 N1 2.028(5) .
Cu1 Br3 2.4812(11) 1_556
Cu1 Cu2 2.8567(15) 4_586
Cu2 Br1 2.4398(13) 4_585
Cu2 Br3 2.5318(14) 4_586
Cu2 Cu1 2.8567(15) 4_585
Cu3 N3 2.044(5) 3_775
Cu3 C13 2.422(6) 3_775
N3 Cu3 2.044(5) 3_775
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
N1 C1 C2 C3 -2.9(11) . .
C1 C2 C3 C4 -0.6(10) . .
C2 C3 C4 C5 3.5(10) . .
C3 C4 C5 N1 -3.3(10) . .
C3 C4 C5 N2 178.5(6) . .
N3 C6 C7 C8 1.3(10) . .
N2 C6 C7 C8 -178.7(6) . .
C6 C7 C8 C9 2.3(10) . .
C7 C8 C9 C10 -3.2(10) . .
C8 C9 C10 N3 0.8(11) . .
C13 C11 C12 C13 1.4(10) . 3_775
N2 C11 C12 C13 178.8(5) . 3_775
C12 C11 C13 C12 -1.4(10) . 3_775
N2 C11 C13 C12 -178.7(5) . 3_775
C12 C11 C13 Cu3 -100.2(5) . 3_775
N2 C11 C13 Cu3 82.6(5) . 3_775
Cu3 Br2 Cu1 N1 -17.55(17) . .
Cu2 Br2 Cu1 N1 96.28(17) . .
Cu3 Br2 Cu1 Br3 127.96(5) . 1_556
Cu2 Br2 Cu1 Br3 -118.21(6) . 1_556
Cu3 Br2 Cu1 Br1 -126.15(4) . .
Cu2 Br2 Cu1 Br1 -12.32(4) . .
Cu3 Br2 Cu1 Cu2 -177.31(4) . 4_586
Cu2 Br2 Cu1 Cu2 -63.48(3) . 4_586
Cu2 Br1 Cu1 N1 146.35(16) 4_586 .
Cu2 Br1 Cu1 N1 -104.52(16) . .
Cu2 Br1 Cu1 Br2 -96.44(4) 4_586 .
Cu2 Br1 Cu1 Br2 12.68(4) . .
Cu2 Br1 Cu1 Br3 29.46(4) 4_586 1_556
Cu2 Br1 Cu1 Br3 138.59(4) . 1_556
Cu2 Br1 Cu1 Cu2 109.13(4) . 4_586
Cu2 Br1 Cu2 Br1 175.32(6) 4_586 4_585
Cu1 Br1 Cu2 Br1 114.75(5) . 4_585
Cu2 Br1 Cu2 Br2 47.79(4) 4_586 .
Cu1 Br1 Cu2 Br2 -12.78(4) . .
Cu2 Br1 Cu2 Br3 -69.51(5) 4_586 4_586
Cu1 Br1 Cu2 Br3 -130.08(5) . 4_586
Cu2 Br1 Cu2 Cu1 -127.01(10) 4_586 4_585
Cu1 Br1 Cu2 Cu1 172.42(10) . 4_585
Cu3 Br2 Cu2 Br1 16.81(7) . 4_585
Cu1 Br2 Cu2 Br1 -96.24(6) . 4_585
Cu3 Br2 Cu2 Br1 127.50(5) . .
Cu1 Br2 Cu2 Br1 14.45(5) . .
Cu3 Br2 Cu2 Br3 -114.29(5) . 4_586
Cu1 Br2 Cu2 Br3 132.66(5) . 4_586
Cu3 Br2 Cu2 Cu1 -55.83(6) . 4_585
Cu1 Br2 Cu2 Cu1 -168.88(5) . 4_585
Cu1 Br2 Cu3 N3 -150.05(18) . 3_775
Cu2 Br2 Cu3 N3 117.48(18) . 3_775
Cu1 Br2 Cu3 C13 -53.11(15) . 3_775
Cu2 Br2 Cu3 C13 -145.59(15) . 3_775
Cu1 Br2 Cu3 Br3 60.20(6) . .
Cu2 Br2 Cu3 Br3 -32.27(7) . .
Cu1 Br3 Cu3 N3 -26.91(17) 1_554 3_775
Cu2 Br3 Cu3 N3 -94.44(16) 4_585 3_775
Cu1 Br3 Cu3 Br2 127.49(6) 1_554 .
Cu2 Br3 Cu3 Br2 59.96(5) 4_585 .
Cu1 Br3 Cu3 C13 -113.18(15) 1_554 3_775
Cu2 Br3 Cu3 C13 179.30(14) 4_585 3_775
C4 C5 N1 C1 -0.1(9) . .
N2 C5 N1 C1 178.2(5) . .
C4 C5 N1 Cu1 174.8(5) . .
N2 C5 N1 Cu1 -6.9(8) . .
C2 C1 N1 C5 3.2(10) . .
C2 C1 N1 Cu1 -172.1(5) . .
Br2 Cu1 N1 C5 96.8(5) . .
Br3 Cu1 N1 C5 -52.5(5) 1_556 .
Br1 Cu1 N1 C5 -159.8(5) . .
Cu2 Cu1 N1 C5 -116.4(5) 4_586 .
Br2 Cu1 N1 C1 -88.3(5) . .
Br3 Cu1 N1 C1 122.4(4) 1_556 .
Br1 Cu1 N1 C1 15.1(5) . .
Cu2 Cu1 N1 C1 58.5(6) 4_586 .
N3 C6 N2 C5 171.0(5) . .
C7 C6 N2 C5 -9.0(9) . .
N3 C6 N2 C11 -5.5(9) . .
C7 C6 N2 C11 174.6(6) . .
N1 C5 N2 C6 118.5(6) . .
C4 C5 N2 C6 -63.2(8) . .
N1 C5 N2 C11 -64.9(7) . .
C4 C5 N2 C11 113.4(6) . .
C13 C11 N2 C6 -49.2(8) . .
C12 C11 N2 C6 133.6(6) . .
C13 C11 N2 C5 134.3(6) . .
C12 C11 N2 C5 -43.0(8) . .
C9 C10 N3 C6 2.7(10) . .
C9 C10 N3 Cu3 -168.7(5) . 3_775
N2 C6 N3 C10 176.3(6) . .
C7 C6 N3 C10 -3.7(9) . .
N2 C6 N3 Cu3 -13.1(8) . 3_775
C7 C6 N3 Cu3 166.8(5) . 3_775
