#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/93/2019394.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_2019394
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 Cl2 (C14 H10 N4)]'
_chemical_formula_moiety         'C14 H10 Cl2 Cu2 N4'
_chemical_formula_sum            'C14 H10 Cl2 Cu2 N4'
_chemical_formula_weight         432.24
_chemical_name_systematic
;
poly[di-μ-chlorido-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                 115.198(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0696(8)
_cell_length_b                   17.2872(16)
_cell_length_c                   6.6046(7)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.36
_cell_volume                     730.36(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6296
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.276
_exptl_absorpt_correction_T_max  0.6059
_exptl_absorpt_correction_T_min  0.5070
_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    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0225
_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)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                1440
_reflns_number_total             1753
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3217sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        730.36(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019394
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 0.16852(4) 0.271681(12) 0.06728(3) 0.03023(8) Uani d . 1 1
Cl Cl1 0.36545(8) 0.30907(3) 0.42540(7) 0.03873(13) Uani d . 1 1
N N1 -0.0301(2) 0.18754(8) 0.0991(2) 0.0272(3) Uani d . 1 1
N N2 0.0013(2) 0.16009(8) 0.3033(2) 0.0240(3) Uani d . 1 1
C C1 -0.1505(3) 0.14859(10) -0.0833(3) 0.0286(4) Uani d . 1 1
H H1 -0.1740 0.1704 -0.2224 0.034 Uiso calc R 1 1
C C2 -0.2459(3) 0.07678(9) -0.0845(3) 0.0235(3) Uani d . 1 1
C C3 -0.2049(3) 0.04779(10) 0.1263(3) 0.0272(4) Uani d . 1 1
H H3 -0.2576 -0.0006 0.1425 0.033 Uiso calc R 1 1
C C4 -0.0841(3) 0.09196(10) 0.3128(3) 0.0279(4) Uani d . 1 1
H H4 -0.0610 0.0727 0.4545 0.033 Uiso calc R 1 1
C C5 -0.4882(3) 0.08052(9) -0.4929(3) 0.0270(4) Uani d . 1 1
H H5 -0.4810 0.1348 -0.4886 0.032 Uiso calc R 1 1
C C6 -0.3763(3) 0.03783(9) -0.2977(3) 0.0233(3) Uani d . 1 1
C C7 -0.3907(3) -0.04332(9) -0.3076(3) 0.0264(3) Uani d . 1 1
H H7 -0.3174 -0.0727 -0.1777 0.032 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'
Cl Cl 0.1484 0.1585 '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'
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 . 108.75(6) y
N2 Cu1 Cl1 4_565 . 127.44(4) y
N1 Cu1 Cl1 . . 103.49(4) y
N2 Cu1 Cl1 4_565 4_565 102.96(4) y
N1 Cu1 Cl1 . 4_565 99.14(4) y
Cl1 Cu1 Cl1 . 4_565 111.63(3) y
Cu1 Cl1 Cu1 . 4_566 92.316(19) y
C1 N1 N2 . . 119.76(14) ?
C1 N1 Cu1 . . 117.38(10) ?
N2 N1 Cu1 . . 120.70(11) ?
C4 N2 N1 . . 117.98(14) ?
C4 N2 Cu1 . 4_566 125.77(11) ?
N1 N2 Cu1 . 4_566 116.24(10) ?
N1 C1 C2 . . 124.89(15) ?
N1 C1 H1 . . 117.6 ?
C2 C1 H1 . . 117.6 ?
C3 C2 C1 . . 114.63(15) ?
C3 C2 C6 . . 124.77(15) ?
C1 C2 C6 . . 120.60(14) ?
C2 C3 C4 . . 118.48(15) ?
C2 C3 H3 . . 120.8 ?
C4 C3 H3 . . 120.8 ?
N2 C4 C3 . . 124.16(15) ?
N2 C4 H4 . . 117.9 ?
C3 C4 H4 . . 117.9 ?
C7 C5 C6 3_454 . 120.55(14) ?
C7 C5 H5 3_454 . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C7 . . 118.76(15) ?
C5 C6 C2 . . 121.06(14) ?
C7 C6 C2 . . 120.18(15) ?
C5 C7 C6 3_454 . 120.68(16) ?
C5 C7 H7 3_454 . 119.7 ?
C6 C7 H7 . . 119.7 ?
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 2.0183(14) y
Cu1 N1 . 2.0936(14) y
Cu1 Cl1 . 2.2686(6) y
Cu1 Cl1 4_565 2.4241(5) y
N1 C1 . 1.325(2) ?
N1 N2 . 1.3557(19) ?
N2 C4 . 1.337(2) ?
C1 C2 . 1.411(2) ?
C1 H1 . 0.9400 ?
C2 C3 . 1.389(2) ?
C2 C6 . 1.477(2) ?
C3 C4 . 1.391(3) ?
C3 H3 . 0.9400 ?
C4 H4 . 0.9400 ?
C5 C7 3_454 1.386(2) ?
C5 C6 . 1.402(2) ?
C5 H5 . 0.9400 ?
C6 C7 . 1.406(2) ?
C7 C5 3_454 1.386(2) ?
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 Cl1 Cu1 4_565 4_566 122.32(5)
N1 Cu1 Cl1 Cu1 . 4_566 -4.55(5)
Cl1 Cu1 Cl1 Cu1 4_565 4_566 -110.27(3)
N2 Cu1 N1 C1 4_565 . 49.18(15)
Cl1 Cu1 N1 C1 . . -172.95(13)
Cl1 Cu1 N1 C1 4_565 . -57.96(14)
N2 Cu1 N1 N2 4_565 . -147.56(12)
Cl1 Cu1 N1 N2 . . -9.69(13)
Cl1 Cu1 N1 N2 4_565 . 105.31(12)
C1 N1 N2 C4 . . 3.1(2)
Cu1 N1 N2 C4 . . -159.80(12)
C1 N1 N2 Cu1 . 4_566 -175.36(13)
Cu1 N1 N2 Cu1 . 4_566 21.77(16)
N2 N1 C1 C2 . . -2.8(3)
Cu1 N1 C1 C2 . . 160.60(14)
N1 C1 C2 C3 . . 0.0(3)
N1 C1 C2 C6 . . -179.57(16)
C1 C2 C3 C4 . . 2.3(2)
C6 C2 C3 C4 . . -178.12(16)
N1 N2 C4 C3 . . -0.7(3)
Cu1 N2 C4 C3 4_566 . 177.57(13)
C2 C3 C4 N2 . . -2.1(3)
C7 C5 C6 C7 3_454 . -0.5(3)
C7 C5 C6 C2 3_454 . 179.68(15)
C3 C2 C6 C5 . . 150.60(17)
C1 C2 C6 C5 . . -29.8(2)
C3 C2 C6 C7 . . -29.2(2)
C1 C2 C6 C7 . . 150.37(17)
C5 C6 C7 C5 . 3_454 0.5(3)
C2 C6 C7 C5 . 3_454 -179.68(15)
