#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/76/2207628.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_2207628
loop_
_publ_author_name
'Choi, Sung-Nak'
'Heo, Ji Youn'
'Ryu, Hae-Wook'
'Oh, Myung-Jin'
'Kang, Sung Kwon'
_publ_section_title
;
 Redetermination of bis(2,2'-bipyridine)iodocopper(II) triiodide
;
_journal_coeditor_code           RZ6134
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2658
_journal_page_last               m2660
_journal_paper_doi               10.1107/S1600536805037578
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu I (C20 H16 N4)] I3'
_chemical_formula_moiety         'C20 H16 Cu I N4 + , I3 -'
_chemical_formula_sum            'C20 H16 Cu I4 N4'
_chemical_formula_weight         883.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 120.057(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.353(3)
_cell_length_b                   7.3649(7)
_cell_length_c                   14.8434(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.25
_cell_measurement_theta_min      11.45
_cell_volume                     2493.5(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled ω/2θ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2972
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.802
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0346P)²+8.6223P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1927
_reflns_number_total             2856
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz6134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207628
_cod_database_fobs_code          2207628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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_type_symbol
I1 0 0.82633(9) 0.25 0.0554(2) Uani d S 1 I
I2 0.25 0.25 0 0.0640(2) Uani d S 1 I
I3 0.28114(2) 0.55264(10) 0.14584(5) 0.0758(2) Uani d . 1 I
Cu 0 0.46475(15) 0.25 0.0355(3) Uani d S 1 Cu
N1 0.0570(2) 0.4501(7) 0.1993(4) 0.0381(12) Uani d . 1 N
C2 0.1107(3) 0.5240(10) 0.2478(5) 0.0451(16) Uani d . 1 C
H2 0.1221 0.592 0.3078 0.054 Uiso calc R 1 H
C3 0.1492(3) 0.5027(10) 0.2122(5) 0.0487(18) Uani d . 1 C
H3 0.1866 0.553 0.2484 0.058 Uiso calc R 1 H
C4 0.1322(3) 0.4072(10) 0.1235(6) 0.0508(19) Uani d . 1 C
H4 0.1579 0.3911 0.0984 0.061 Uiso calc R 1 H
C5 0.0761(3) 0.3336(9) 0.0702(5) 0.0440(16) Uani d . 1 C
H5 0.0634 0.2714 0.008 0.053 Uiso calc R 1 H
C6 0.0392(3) 0.3547(8) 0.1116(4) 0.0321(13) Uani d . 1 C
C7 -0.0203(3) 0.2784(7) 0.0634(4) 0.0308(13) Uani d . 1 C
C8 -0.0456(3) 0.1825(9) -0.0284(5) 0.0428(16) Uani d . 1 C
H8 -0.0251 0.1625 -0.0634 0.051 Uiso calc R 1 H
C9 -0.1018(3) 0.1165(9) -0.0681(5) 0.0534(19) Uani d . 1 C
H9 -0.1203 0.0546 -0.1312 0.064 Uiso calc R 1 H
C10 -0.1300(3) 0.1442(9) -0.0123(5) 0.0532(18) Uani d . 1 C
H10 -0.1671 0.0959 -0.0353 0.064 Uiso calc R 1 H
C11 -0.1028(3) 0.2433(10) 0.0772(5) 0.0465(16) Uani d . 1 C
H11 -0.1228 0.2652 0.1129 0.056 Uiso calc R 1 H
N12 -0.0490(2) 0.3101(7) 0.1159(4) 0.0352(12) Uani d . 1 N
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 0 '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
_geom_angle_publ_flag
I3 I2 I3 7 . 180.00(2) ?
N1 Cu N1 2 . 173.8(3) y
N1 Cu N12 2 . 96.2(2) ?
N1 Cu N12 . . 80.4(2) y
N1 Cu N12 2 2 80.4(2) ?
N1 Cu N12 . 2 96.2(2) ?
N12 Cu N12 . 2 113.8(3) y
N1 Cu I1 2 . 93.11(16) ?
N1 Cu I1 . . 93.11(16) y
N12 Cu I1 . . 123.10(14) y
N12 Cu I1 2 . 123.10(14) ?
C2 N1 C6 . . 119.7(5) ?
C2 N1 Cu . . 124.6(4) ?
C6 N1 Cu . . 115.7(4) ?
N1 C2 C3 . . 122.3(6) ?
N1 C2 H2 . . 118.9 ?
C3 C2 H2 . . 118.9 ?
C4 C3 C2 . . 119.1(7) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C3 C4 C5 . . 119.7(6) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C4 C5 C6 . . 118.9(6) ?
C4 C5 H5 . . 120.6 ?
C6 C5 H5 . . 120.6 ?
N1 C6 C5 . . 120.3(6) ?
N1 C6 C7 . . 116.2(5) ?
C5 C6 C7 . . 123.5(6) ?
N12 C7 C8 . . 121.7(6) ?
N12 C7 C6 . . 115.0(5) ?
C8 C7 C6 . . 123.3(5) ?
C7 C8 C9 . . 119.3(6) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C10 C9 C8 . . 118.5(6) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
C11 C10 C9 . . 119.2(7) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
N12 C11 C10 . . 123.1(7) ?
N12 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
C11 N12 C7 . . 118.2(5) ?
C11 N12 Cu . . 129.1(4) ?
C7 N12 Cu . . 112.7(4) ?
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
I1 Cu . 2.6630(13) y
I2 I3 7 2.9238(7) ?
I2 I3 . 2.9238(7) y
Cu N1 2 1.991(5) ?
Cu N1 . 1.991(5) y
Cu N12 . 2.086(5) y
Cu N12 2 2.086(5) ?
N1 C2 . 1.340(7) ?
N1 C6 . 1.341(7) ?
C2 C3 . 1.369(9) ?
C2 H2 . 0.93 ?
C3 C4 . 1.356(10) ?
C3 H3 . 0.93 ?
C4 C5 . 1.390(9) ?
C4 H4 . 0.93 ?
C5 C6 . 1.395(8) ?
C5 H5 . 0.93 ?
C6 C7 . 1.470(8) ?
C7 N12 . 1.351(7) ?
C7 C8 . 1.375(8) ?
C8 C9 . 1.379(9) ?
C8 H8 . 0.93 ?
C9 C10 . 1.378(10) ?
C9 H9 . 0.93 ?
C10 C11 . 1.362(9) ?
C10 H10 . 0.93 ?
C11 N12 . 1.330(8) ?
C11 H11 . 0.93 ?
