#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051215.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_7051215
loop_
_publ_author_name
'Bosch, Eric'
'Barnes, Charles L.'
_publ_section_title
;
 Crystal structure of kinetic and thermodynamic coordination networks
 formed between 3,3â€²-dipyridylethyne and copper
 bromide
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1376
_journal_paper_doi               10.1039/b106221m
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C12 H8 Br Cu N2'
_chemical_formula_weight         323.65
_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                 91.720(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5820(7)
_cell_length_b                   17.6497(13)
_cell_length_c                   7.3216(6)
_cell_measurement_reflns_used    3009
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.6
_cell_volume                     1108.50(15)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6794
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    5.543
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS 
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0342
_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)+(0.0461P)²+0.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1839
_reflns_number_total             2437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106221m.txt
_cod_data_source_block           CuBrL33
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               7051215
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C9 C 0.3190(4) 0.54536(19) 0.3298(5) 0.0274(8) Uani 1 1 d . . .
H9 H 0.3224 0.5955 0.2829 0.033 Uiso 1 1 calc R . .
C3 C -0.1656(4) 0.1465(2) 0.5943(5) 0.0304(9) Uani 1 1 d . . .
H3 H -0.2589 0.1176 0.5959 0.037 Uiso 1 1 calc R . .
C5 C 0.1091(4) 0.15884(19) 0.5457(5) 0.0242(8) Uani 1 1 d . . .
H5 H 0.2048 0.1364 0.5127 0.029 Uiso 1 1 calc R . .
C8 C 0.2423(5) 0.5297(2) 0.4893(5) 0.0324(9) Uani 1 1 d . . .
H8 H 0.1923 0.5693 0.5532 0.039 Uiso 1 1 calc R . .
C1 C -0.0290(4) 0.2636(2) 0.6277(5) 0.0279(8) Uani 1 1 d . . .
H1 H -0.0313 0.3160 0.6579 0.033 Uiso 1 1 calc R . .
C7 C 0.2386(4) 0.4568(2) 0.5549(5) 0.0290(8) Uani 1 1 d . . .
H7 H 0.1844 0.4471 0.6637 0.035 Uiso 1 1 calc R . .
C2 C -0.1666(5) 0.2232(2) 0.6325(5) 0.0327(9) Uani 1 1 d . . .
H2 H -0.2611 0.2478 0.6617 0.039 Uiso 1 1 calc R . .
C11 C 0.3815(4) 0.41330(19) 0.3165(5) 0.0232(8) Uani 1 1 d . . .
H11 H 0.4295 0.3724 0.2554 0.028 Uiso 1 1 calc R . .
C12 C 0.4688(4) 0.49601(19) 0.0714(5) 0.0254(8) Uani 1 1 d . . .
C4 C -0.0230(4) 0.11249(19) 0.5529(5) 0.0242(8) Uani 1 1 d . . .
N8 N 0.3083(3) 0.39848(16) 0.4716(4) 0.0235(6) Uani 1 1 d . . .
C6 C -0.0081(4) 0.03292(19) 0.5156(6) 0.0302(8) Uani 1 1 d . . .
C10 C 0.3910(4) 0.48582(19) 0.2395(5) 0.0231(8) Uani 1 1 d . . .
N1 N 0.1079(3) 0.23308(16) 0.5827(4) 0.0240(6) Uani 1 1 d . . .
Cu1 Cu 0.31050(5) 0.29199(2) 0.57617(6) 0.02530(14) Uani 1 1 d . . .
Br1 Br 0.46631(4) 0.289642(19) 0.86267(5) 0.02312(12) 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
_geom_angle_publ_flag
C8 C9 C10 118.5(3) . . ?
C2 C3 C4 118.3(3) . . ?
N1 C5 C4 123.6(3) . . ?
C7 C8 C9 119.9(3) . . ?
N1 C1 C2 123.6(3) . . ?
N8 C7 C8 122.9(3) . . ?
C3 C2 C1 119.4(4) . . ?
N8 C11 C10 123.6(3) . . ?
C12 C12 C10 178.7(5) 3_665 . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C6 119.2(3) . . ?
C3 C4 C6 122.8(3) . . ?
C11 N8 C7 117.4(3) . . ?
C11 N8 Cu1 120.1(2) . . ?
C7 N8 Cu1 122.5(2) . . ?
C6 C6 C4 178.4(5) 3_556 . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 C12 122.5(3) . . ?
C11 C10 C12 119.7(3) . . ?
C5 N1 C1 117.1(3) . . ?
C5 N1 Cu1 119.1(2) . . ?
C1 N1 Cu1 123.9(2) . . ?
N1 Cu1 N8 119.04(12) . . ?
N1 Cu1 Br1 114.63(9) . . ?
N8 Cu1 Br1 109.69(9) . . ?
N1 Cu1 Br1 101.05(8) . 4_565 ?
N8 Cu1 Br1 107.03(8) . 4_565 ?
Br1 Cu1 Br1 103.50(2) . 4_565 ?
Cu1 Br1 Cu1 104.634(19) . 4_566 ?
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
C9 C8 1.385(5) . ?
C9 C10 1.396(5) . ?
C3 C2 1.381(5) . ?
C3 C4 1.405(5) . ?
C5 N1 1.338(4) . ?
C5 C4 1.400(5) . ?
C8 C7 1.375(5) . ?
C1 N1 1.343(4) . ?
C1 C2 1.382(5) . ?
C7 N8 1.345(4) . ?
C11 N8 1.340(4) . ?
C11 C10 1.402(5) . ?
C12 C12 1.197(7) 3_665 ?
C12 C10 1.429(4) . ?
C4 C6 1.437(5) . ?
N8 Cu1 2.029(3) . ?
C6 C6 1.193(7) 3_556 ?
N1 Cu1 2.028(3) . ?
Cu1 Br1 2.4538(6) . ?
Cu1 Br1 2.5363(5) 4_565 ?
Br1 Cu1 2.5363(5) 4_566 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C9 C8 C7 0.0(6) . . . . ?
C9 C8 C7 N8 0.7(6) . . . . ?
C4 C3 C2 C1 0.4(6) . . . . ?
N1 C1 C2 C3 1.8(6) . . . . ?
N1 C5 C4 C3 2.6(5) . . . . ?
N1 C5 C4 C6 -178.2(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C2 C3 C4 C6 178.4(4) . . . . ?
C10 C11 N8 C7 1.1(5) . . . . ?
C10 C11 N8 Cu1 -177.2(3) . . . . ?
C8 C7 N8 C11 -1.2(6) . . . . ?
C8 C7 N8 Cu1 177.1(3) . . . . ?
C5 C4 C6 C6 5(22) . . . 3_556 ?
C3 C4 C6 C6 -176(100) . . . 3_556 ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C12 178.0(4) . . . . ?
N8 C11 C10 C9 -0.5(5) . . . . ?
N8 C11 C10 C12 -178.7(3) . . . . ?
C12 C12 C10 C9 -100(22) 3_665 . . . ?
C12 C12 C10 C11 78(22) 3_665 . . . ?
C4 C5 N1 C1 -0.5(5) . . . . ?
C4 C5 N1 Cu1 177.6(3) . . . . ?
C2 C1 N1 C5 -1.8(6) . . . . ?
C2 C1 N1 Cu1 -179.8(3) . . . . ?
C5 N1 Cu1 N8 141.1(3) . . . . ?
C1 N1 Cu1 N8 -40.9(3) . . . . ?
C5 N1 Cu1 Br1 -86.2(3) . . . . ?
C1 N1 Cu1 Br1 91.8(3) . . . . ?
C5 N1 Cu1 Br1 24.4(3) . . . 4_565 ?
C1 N1 Cu1 Br1 -157.7(3) . . . 4_565 ?
C11 N8 Cu1 N1 -113.5(3) . . . . ?
C7 N8 Cu1 N1 68.3(3) . . . . ?
C11 N8 Cu1 Br1 111.7(3) . . . . ?
C7 N8 Cu1 Br1 -66.5(3) . . . . ?
C11 N8 Cu1 Br1 0.1(3) . . . 4_565 ?
C7 N8 Cu1 Br1 -178.1(3) . . . 4_565 ?
N1 Cu1 Br1 Cu1 0.76(9) . . . 4_566 ?
N8 Cu1 Br1 Cu1 137.75(9) . . . 4_566 ?
Br1 Cu1 Br1 Cu1 -108.31(3) 4_565 . . 4_566 ?
