#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/17/2231779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231779
loop_
_publ_author_name
'Zhan, Qing-Guang'
_publ_section_title
;
 catena-Poly[copper(I)-bis[μ-3-(1H-imidazol-2-yl)pyridine]-copper(I)-di-μ-iodido]
;
_journal_coeditor_code           ZL2401
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1288
_journal_paper_doi               10.1107/S1600536811033605
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 I2 (C8 H7 N3)2]'
_chemical_formula_moiety         'C16 H14 Cu2 I2 N6'
_chemical_formula_sum            'C16 H14 Cu2 I2 N6'
_chemical_formula_weight         671.22
_chemical_name_systematic
;
catena-Poly[copper(I)-bis[μ-3-(1H-imidazol-2-yl)pyridine]-
copper(I)-di-μ-iodido]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.683(6)
_cell_angle_beta                 101.989(5)
_cell_angle_gamma                108.258(4)
_cell_formula_units_Z            1
_cell_length_a                   8.141(3)
_cell_length_b                   8.306(3)
_cell_length_c                   8.816(5)
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.76
_cell_volume                     473.1(4)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2452
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_T_max  0.2881
_exptl_absorpt_correction_T_min  0.2481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0313
_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)+(0.0418P)²+0.3135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1506
_reflns_number_total             1682
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2401.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2231779
_cod_database_fobs_code          2231779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I I1 -0.63541(5) 0.55664(5) -0.19170(4) 0.03979(15) Uani d . 1 1
Cu Cu1 -0.29230(10) 0.58503(11) -0.03571(10) 0.0494(2) Uani d . 1 1
N N1 -0.1172(6) 0.8746(7) 0.1128(6) 0.0359(10) Uani d . 1 1
N N2 0.0984(6) 1.1683(7) 0.3412(6) 0.0410(10) Uani d . 1 1
H H2 0.1990 1.2584 0.4362 0.049 Uiso calc R 1 1
C C5 0.2418(7) 0.9476(8) 0.4986(7) 0.0387(12) Uani d . 1 1
H H5 0.2385 1.0553 0.5891 0.046 Uiso calc R 1 1
C C6 0.3354(7) 0.8513(9) 0.5428(7) 0.0398(12) Uani d . 1 1
H H6 0.3934 0.8906 0.6634 0.048 Uiso calc R 1 1
C C7 0.3418(7) 0.6968(8) 0.4067(7) 0.0379(12) Uani d . 1 1
H H7 0.4039 0.6317 0.4384 0.045 Uiso calc R 1 1
C C3 0.0440(7) 0.9714(7) 0.2574(7) 0.0329(11) Uani d . 1 1
C C1 -0.1648(7) 1.0191(8) 0.1087(7) 0.0371(12) Uani d . 1 1
H H1 -0.2713 0.9951 0.0220 0.044 Uiso calc R 1 1
C C2 -0.0336(8) 1.2007(8) 0.2495(7) 0.0414(13) Uani d . 1 1
H H2A -0.0330 1.3221 0.2781 0.050 Uiso calc R 1 1
C C4 0.1521(7) 0.8819(7) 0.3165(7) 0.0324(11) Uani d . 1 1
C C8 0.1698(7) 0.7266(7) 0.1884(7) 0.0343(11) Uani d . 1 1
H H8 0.1135 0.6846 0.0668 0.041 Uiso calc R 1 1
N N3 0.2635(6) 0.6336(6) 0.2299(6) 0.0364(10) Uani d . 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
Cu1 I1 Cu1 . 2_465 79.47(3)
N1 Cu1 N3 . 2_565 127.88(17)
N1 Cu1 I1 . . 105.56(12)
N3 Cu1 I1 2_565 . 106.58(12)
N1 Cu1 I1 . 2_465 109.74(13)
N3 Cu1 I1 2_565 2_465 103.36(13)
I1 Cu1 I1 . 2_465 100.53(3)
C3 N1 C1 . . 105.7(4)
C3 N1 Cu1 . . 128.9(4)
C1 N1 Cu1 . . 123.9(3)
C3 N2 C2 . . 108.5(4)
C3 N2 H2 . . 125.7
C2 N2 H2 . . 125.7
C6 C5 C4 . . 119.1(5)
C6 C5 H5 . . 120.4
C4 C5 H5 . . 120.4
C7 C6 C5 . . 119.0(5)
C7 C6 H6 . . 120.5
C5 C6 H6 . . 120.5
N3 C7 C6 . . 123.8(5)
N3 C7 H7 . . 118.1
C6 C7 H7 . . 118.1
N1 C3 N2 . . 110.0(4)
N1 C3 C4 . . 126.1(5)
N2 C3 C4 . . 123.8(4)
C2 C1 N1 . . 110.0(5)
C2 C1 H1 . . 125.0
N1 C1 H1 . . 125.0
C1 C2 N2 . . 105.7(5)
C1 C2 H2A . . 127.2
N2 C2 H2A . . 127.2
C8 C4 C5 . . 117.6(5)
C8 C4 C3 . . 119.7(5)
C5 C4 C3 . . 122.6(5)
N3 C8 C4 . . 123.8(5)
N3 C8 H8 . . 118.1
C4 C8 H8 . . 118.1
C8 N3 C7 . . 116.6(4)
C8 N3 Cu1 . 2_565 121.6(3)
C7 N3 Cu1 . 2_565 121.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 Cu1 . 2.7331(12)
I1 Cu1 2_465 2.7887(14)
Cu1 N1 . 1.994(4)
Cu1 N3 2_565 2.030(4)
Cu1 I1 2_465 2.7887(14)
N1 C3 . 1.335(6)
N1 C1 . 1.384(7)
N2 C3 . 1.348(7)
N2 C2 . 1.372(7)
N2 H2 . 0.8600
C5 C6 . 1.376(8)
C5 C4 . 1.392(7)
C5 H5 . 0.9300
C6 C7 . 1.368(8)
C6 H6 . 0.9300
C7 N3 . 1.345(7)
C7 H7 . 0.9300
C3 C4 . 1.464(7)
C1 C2 . 1.353(7)
C1 H1 . 0.9300
C2 H2A . 0.9300
C4 C8 . 1.388(7)
C8 N3 . 1.342(6)
C8 H8 . 0.9300
N3 Cu1 2_565 2.030(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2 I1 1_666 0.86 2.83 3.588(5) 148.3
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
Cu1 I1 Cu1 N1 2_465 . -114.10(13)
Cu1 I1 Cu1 N3 2_465 2_565 107.49(14)
Cu1 I1 Cu1 I1 2_465 2_465 0.0
N3 Cu1 N1 C3 2_565 . -78.1(5)
I1 Cu1 N1 C3 . . 155.6(4)
I1 Cu1 N1 C3 2_465 . 48.1(4)
N3 Cu1 N1 C1 2_565 . 117.9(4)
I1 Cu1 N1 C1 . . -8.4(4)
I1 Cu1 N1 C1 2_465 . -115.9(4)
C4 C5 C6 C7 . . 1.7(8)
C5 C6 C7 N3 . . 0.9(8)
C1 N1 C3 N2 . . -0.6(5)
Cu1 N1 C3 N2 . . -166.8(3)
C1 N1 C3 C4 . . -178.7(5)
Cu1 N1 C3 C4 . . 15.0(7)
C2 N2 C3 N1 . . 1.0(6)
C2 N2 C3 C4 . . 179.2(5)
C3 N1 C1 C2 . . -0.1(6)
Cu1 N1 C1 C2 . . 167.1(3)
N1 C1 C2 N2 . . 0.6(6)
C3 N2 C2 C1 . . -1.0(6)
C6 C5 C4 C8 . . -3.0(7)
C6 C5 C4 C3 . . 177.8(5)
N1 C3 C4 C8 . . 39.7(7)
N2 C3 C4 C8 . . -138.2(5)
N1 C3 C4 C5 . . -141.1(5)
N2 C3 C4 C5 . . 41.0(7)
C5 C4 C8 N3 . . 1.9(7)
C3 C4 C8 N3 . . -178.9(4)
C4 C8 N3 C7 . . 0.6(7)
C4 C8 N3 Cu1 . 2_565 -177.5(4)
C6 C7 N3 C8 . . -2.1(7)
C6 C7 N3 Cu1 . 2_565 176.0(4)
