#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/93/2019395.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_2019395
loop_
_publ_author_name
'Degtyarenko, Anna S.'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 Anion···π interactions in copper(I) chloride and
 bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene
 ligands
;
_journal_coeditor_code           SF3217
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              173
_journal_page_last               177
_journal_paper_doi               10.1107/S2053229613034840
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 Br2 (C14 H10 N4)]'
_chemical_formula_moiety         'C14 H10 Br2 Cu2 N4'
_chemical_formula_sum            'C14 H10 Br2 Cu2 N4'
_chemical_formula_weight         521.16
_chemical_name_systematic
;
poly[di-μ-bromido-μ₄-[1,4-bis(pyridazin-4-yl)benzene-
-1:2:3:4κ⁴N¹:N²:N^1'^:N^2'^]dicopper(I)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.668(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1998(6)
_cell_length_b                   17.7305(13)
_cell_length_c                   6.7135(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.14
_cell_volume                     772.45(12)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ oscillation 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6771
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.924
_exptl_absorpt_correction_T_max  0.3296
_exptl_absorpt_correction_T_min  0.2745
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0305
_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)+(0.0503P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1511
_reflns_number_total             1838
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3217sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        772.45(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019395
_cod_database_fobs_code          2019395
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.14544(6) 0.26912(2) 0.04410(6) 0.03144(12) Uani d . 1 1
Br Br1 0.35289(6) 0.31465(2) 0.41093(6) 0.04184(12) Uani d . 1 1
N N1 -0.0435(4) 0.18719(13) 0.0823(4) 0.0285(5) Uani d . 1 1
N N2 -0.0104(4) 0.16187(13) 0.2847(4) 0.0261(5) Uani d . 1 1
C C1 -0.1593(5) 0.14781(17) -0.0962(5) 0.0310(6) Uani d . 1 1
H H1 -0.1835 0.1683 -0.2344 0.037 Uiso calc R 1 1
C C2 -0.2491(5) 0.07730(15) -0.0935(5) 0.0267(6) Uani d . 1 1
C C3 -0.2059(5) 0.05016(16) 0.1161(5) 0.0312(6) Uani d . 1 1
H H3 -0.2545 0.0026 0.1340 0.037 Uiso calc R 1 1
C C4 -0.0894(5) 0.09447(16) 0.2994(5) 0.0314(6) Uani d . 1 1
H H4 -0.0649 0.0764 0.4403 0.038 Uiso calc R 1 1
C C5 -0.4949(5) 0.07840(15) -0.4945(5) 0.0307(6) Uani d . 1 1
H H5 -0.4922 0.1314 -0.4919 0.037 Uiso calc R 1 1
C C6 -0.3775(5) 0.03817(15) -0.3015(5) 0.0275(6) Uani d . 1 1
C C7 -0.3848(5) -0.04119(16) -0.3107(5) 0.0299(6) Uani d . 1 1
H H7 -0.3069 -0.0693 -0.1826 0.036 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 N1 4_565 . 112.32(11) y
N2 Cu1 Br1 4_565 . 123.11(7) y
N1 Cu1 Br1 . . 104.95(7) y
N2 Cu1 Br1 4_565 4_565 104.07(7) y
N1 Cu1 Br1 . 4_565 98.70(7) y
Br1 Cu1 Br1 . 4_565 111.10(2) y
Cu1 Br1 Cu1 . 4_566 87.985(16) y
C1 N1 N2 . . 120.2(2) ?
C1 N1 Cu1 . . 116.50(19) ?
N2 N1 Cu1 . . 121.1(2) ?
C4 N2 N1 . . 118.2(2) ?
C4 N2 Cu1 . 4_566 124.6(2) ?
N1 N2 Cu1 . 4_566 117.08(18) ?
N1 C1 C2 . . 124.6(3) ?
N1 C1 H1 . . 117.7 ?
C2 C1 H1 . . 117.7 ?
C3 C2 C1 . . 114.7(3) ?
C3 C2 C6 . . 124.8(3) ?
C1 C2 C6 . . 120.5(3) ?
C2 C3 C4 . . 119.0(3) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
N2 C4 C3 . . 123.2(3) ?
N2 C4 H4 . . 118.4 ?
C3 C4 H4 . . 118.4 ?
C7 C5 C6 3_454 . 120.8(3) ?
C7 C5 H5 3_454 . 119.6 ?
C6 C5 H5 . . 119.6 ?
C5 C6 C7 . . 118.3(3) ?
C5 C6 C2 . . 121.2(2) ?
C7 C6 C2 . . 120.6(3) ?
C5 C7 C6 3_454 . 120.9(3) ?
C5 C7 H7 3_454 . 119.5 ?
C6 C7 H7 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 4_565 2.024(3) y
Cu1 N1 . 2.080(2) y
Cu1 Br1 . 2.4002(6) y
Cu1 Br1 4_565 2.5284(5) y
N1 C1 . 1.324(4) ?
N1 N2 . 1.351(3) ?
N2 C4 . 1.346(4) ?
C1 C2 . 1.411(4) ?
C1 H1 . 0.9400 ?
C2 C3 . 1.389(4) ?
C2 C6 . 1.473(4) ?
C3 C4 . 1.393(4) ?
C3 H3 . 0.9400 ?
C4 H4 . 0.9400 ?
C5 C7 3_454 1.384(4) ?
C5 C6 . 1.397(4) ?
C5 H5 . 0.9400 ?
C6 C7 . 1.408(4) ?
C7 C5 3_454 1.384(4) ?
C7 H7 . 0.9400 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N2 Cu1 Br1 Cu1 4_565 4_566 125.52(8)
N1 Cu1 Br1 Cu1 . 4_566 -4.53(8)
Br1 Cu1 Br1 Cu1 4_565 4_566 -110.24(3)
N2 Cu1 N1 C1 4_565 . 50.5(3)
Br1 Cu1 N1 C1 . . -173.4(2)
Br1 Cu1 N1 C1 4_565 . -58.7(2)
N2 Cu1 N1 N2 4_565 . -146.5(2)
Br1 Cu1 N1 N2 . . -10.4(2)
Br1 Cu1 N1 N2 4_565 . 104.3(2)
C1 N1 N2 C4 . . 3.2(4)
Cu1 N1 N2 C4 . . -159.1(2)
C1 N1 N2 Cu1 . 4_566 -174.2(2)
Cu1 N1 N2 Cu1 . 4_566 23.5(3)
N2 N1 C1 C2 . . -2.6(5)
Cu1 N1 C1 C2 . . 160.5(2)
N1 C1 C2 C3 . . -0.5(5)
N1 C1 C2 C6 . . 179.4(3)
C1 C2 C3 C4 . . 2.7(4)
C6 C2 C3 C4 . . -177.2(3)
N1 N2 C4 C3 . . -0.9(5)
Cu1 N2 C4 C3 4_566 . 176.3(2)
C2 C3 C4 N2 . . -2.1(5)
C7 C5 C6 C7 3_454 . 0.0(5)
C7 C5 C6 C2 3_454 . 180.0(3)
C3 C2 C6 C5 . . 148.8(3)
C1 C2 C6 C5 . . -31.1(4)
C3 C2 C6 C7 . . -31.3(4)
C1 C2 C6 C7 . . 148.9(3)
C5 C6 C7 C5 . 3_454 0.0(5)
C2 C6 C7 C5 . 3_454 -180.0(3)
