#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:30:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180397 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206627.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_7206627
loop_
_publ_author_name
'Li, Xia'
'Gu, Ya-Kun'
'Deng, Xue-Bin'
'Zhao, Kai'
'Jin, Lin-Pei'
_publ_section_title
;
 Effect of anions on architectures of transition metal complexes with
 1,4-bis(1,2,4-triazol-1-yl)butane
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6665
_journal_paper_doi               10.1039/c1ce05491k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C16 H24 Br2 Cu N12'
_chemical_formula_weight         607.83
_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                 113.8490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7348(5)
_cell_length_b                   17.2121(12)
_cell_length_c                   8.7343(6)
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.81
_cell_volume                     1063.53(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      300(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6160
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    4.817
_exptl_absorpt_correction_T_max  0.4776
_exptl_absorpt_correction_T_min  0.2012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0296
_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)+(0.0241P)²+0.3171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                1914
_reflns_number_total             2435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05491k.txt
_cod_data_source_block           100713b_0m
_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_cell_volume        1063.53(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206627
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
C1 C -0.0337(4) 0.32957(16) 0.4016(4) 0.0293(6) Uani 1 1 d .
H1 H -0.1422 0.3239 0.4219 0.035 Uiso 1 1 calc R
C2 C 0.2060(4) 0.38011(16) 0.3845(3) 0.0286(6) Uani 1 1 d .
H2 H 0.2999 0.4146 0.3874 0.034 Uiso 1 1 calc R
C3 C 0.3098(4) 0.26512(18) 0.2679(4) 0.0381(8) Uani 1 1 d .
H3A H 0.3607 0.3018 0.2126 0.046 Uiso 1 1 calc R
H3B H 0.2319 0.2283 0.1843 0.046 Uiso 1 1 calc R
C4 C 0.4717(4) 0.22176(16) 0.3998(3) 0.0287(6) Uani 1 1 d .
H4A H 0.4225 0.1858 0.4580 0.034 Uiso 1 1 calc R
H4B H 0.5541 0.2583 0.4811 0.034 Uiso 1 1 calc R
C5 C 0.5840(4) 0.17713(16) 0.3202(3) 0.0271(6) Uani 1 1 d .
H5A H 0.5015 0.1400 0.2406 0.032 Uiso 1 1 calc R
H5B H 0.6296 0.2131 0.2594 0.032 Uiso 1 1 calc R
C6 C 0.7491(4) 0.13482(18) 0.4484(3) 0.0330(7) Uani 1 1 d .
H6A H 0.8229 0.1709 0.5358 0.040 Uiso 1 1 calc R
H6B H 0.7027 0.0944 0.4993 0.040 Uiso 1 1 calc R
C7 C 1.1194(4) 0.06036(16) 0.3628(4) 0.0293(6) Uani 1 1 d .
H7 H 1.2455 0.0477 0.3914 0.035 Uiso 1 1 calc R
C8 C 0.8280(4) 0.07507(16) 0.2215(3) 0.0264(6) Uani 1 1 d .
H8 H 0.7073 0.0756 0.1360 0.032 Uiso 1 1 calc R
Cu1 Cu 0.0000 0.5000 0.5000 0.02607(13) Uani 1 2 d S
N1 N 0.0661(3) 0.39678(12) 0.4306(3) 0.0236(5) Uani 1 1 d .
N2 N 0.0356(3) 0.27329(13) 0.3426(3) 0.0345(6) Uani 1 1 d .
N3 N 0.1912(3) 0.30704(13) 0.3337(3) 0.0277(5) Uani 1 1 d .
N4 N 0.8709(3) 0.09992(12) 0.3752(3) 0.0243(5) Uani 1 1 d .
N5 N 1.0587(3) 0.09040(14) 0.4691(3) 0.0314(5) Uani 1 1 d .
N6 N 0.9822(3) 0.04916(12) 0.2063(3) 0.0246(5) Uani 1 1 d .
Br1 Br 0.40867(4) 0.538209(18) 0.70339(4) 0.03400(10) 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
N2 C1 N1 114.3(2) . .
N2 C1 H1 122.8 . .
N1 C1 H1 122.8 . .
N3 C2 N1 109.6(2) . .
N3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
N3 C3 C4 113.8(2) . .
N3 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
N3 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C3 C4 C5 110.6(2) . .
C3 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C6 C5 C4 112.0(2) . .
C6 C5 H5A 109.2 . .
C4 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N4 C6 C5 112.1(2) . .
N4 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N4 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N5 C7 N6 114.3(2) . .
N5 C7 H7 122.8 . .
N6 C7 H7 122.8 . .
N4 C8 N6 110.1(2) . .
N4 C8 H8 124.9 . .
N6 C8 H8 124.9 . .
N1 Cu1 N1 180.0 . 3_566
N1 Cu1 N6 90.92(8) . 4_466
N1 Cu1 N6 89.08(8) 3_566 4_466
N1 Cu1 N6 89.08(8) . 2_655
N1 Cu1 N6 90.92(8) 3_566 2_655
N6 Cu1 N6 180.0 4_466 2_655
N1 Cu1 Br1 92.10(6) . .
N1 Cu1 Br1 87.90(6) 3_566 .
N6 Cu1 Br1 89.94(6) 4_466 .
N6 Cu1 Br1 90.06(6) 2_655 .
C2 N1 C1 103.3(2) . .
C2 N1 Cu1 128.31(18) . .
C1 N1 Cu1 127.98(17) . .
C1 N2 N3 102.6(2) . .
C2 N3 N2 110.1(2) . .
C2 N3 C3 128.4(3) . .
N2 N3 C3 121.4(2) . .
C8 N4 N5 110.1(2) . .
C8 N4 C6 129.6(2) . .
N5 N4 C6 120.3(2) . .
C7 N5 N4 102.9(2) . .
C8 N6 C7 102.6(2) . .
C8 N6 Cu1 127.54(19) . 2_645
C7 N6 Cu1 129.77(17) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.309(3) .
C1 N1 1.357(3) .
C1 H1 0.9300 .
C2 N3 1.323(3) .
C2 N1 1.329(3) .
C2 H2 0.9300 .
C3 N3 1.455(3) .
C3 C4 1.512(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.522(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.503(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N4 1.464(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N5 1.305(3) .
C7 N6 1.363(4) .
C7 H7 0.9300 .
C8 N4 1.317(3) .
C8 N6 1.330(3) .
C8 H8 0.9300 .
Cu1 N1 2.009(2) .
Cu1 N1 2.009(2) 3_566
Cu1 N6 2.045(2) 4_466
Cu1 N6 2.045(2) 2_655
Cu1 Br1 3.0065(3) .
N2 N3 1.367(3) .
N4 N5 1.359(3) .
N6 Cu1 2.045(2) 2_645
