#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:14:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205263.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_7205263
loop_
_publ_author_name
'Chen, Yang'
'Yang, Zhou'
'Guo, Cheng-Xin'
'Ni, Chun-Yan'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Using alcohols as alkylation reagents for 4-cyanopyridinium and
 N,N′-dialkyl-4,4′-bipyridinium and their one-dimensional
 iodoplumbates
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              243
_journal_paper_doi               10.1039/c0ce00309c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'I6 Pb2, 3(C9 H11 N2), I3 Pb'
_chemical_formula_sum            'C27 H33 I9 N6 Pb3'
_chemical_formula_weight         2205.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.208(3)
_cell_length_b                   19.208(3)
_cell_length_c                   7.8129(16)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.2402
_cell_volume                     2496.4(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12015
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.680
_exptl_absorpt_correction_T_max  0.3031
_exptl_absorpt_correction_T_min  0.2548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.803
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.00110(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0403
_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)+(0.0182P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                2813
_reflns_number_total             3804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00309C.TXT
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
Pb1 Pb 0.6667 0.3333 0.35201(6) 0.03040(16) Uani 1 3 d S . .
Pb2 Pb 0.6667 0.3333 0.85782(6) 0.03355(17) Uani 1 3 d S . .
Pb3 Pb 1.0000 0.0000 1.0000 0.0294(2) Uani 1 6 d S . .
Pb4 Pb 1.0000 0.0000 1.5000 0.0324(2) Uani 1 6 d S . .
I1 I 0.51606(4) 0.29067(4) 0.10822(7) 0.0490(2) Uani 1 1 d . . .
I2 I 0.62739(3) 0.44194(3) 0.60736(7) 0.03532(17) Uani 1 1 d . . .
I3 I 1.15267(3) 0.09818(3) 1.24836(7) 0.03521(17) Uani 1 1 d . . .
N1 N 1.3478(4) 0.3095(5) 1.8316(9) 0.0395(19) Uani 1 1 d . . .
N2 N 1.3251(6) 0.0677(6) 1.4633(12) 0.089(3) Uani 1 1 d . . .
C1 C 1.4085(5) 0.3224(6) 1.7283(11) 0.049(3) Uani 1 1 d . . .
H1 H 1.4548 0.3736 1.7233 0.059 Uiso 1 1 calc R . .
C2 C 1.4032(5) 0.2615(6) 1.6302(11) 0.047(3) Uani 1 1 d . . .
H2 H 1.4459 0.2708 1.5571 0.056 Uiso 1 1 calc R . .
C3 C 1.3361(5) 0.1865(5) 1.6370(10) 0.037(2) Uani 1 1 d . . .
C4 C 1.2737(6) 0.1735(5) 1.7456(11) 0.048(3) Uani 1 1 d . . .
H4 H 1.2272 0.1227 1.7542 0.057 Uiso 1 1 calc R . .
C5 C 1.2824(6) 0.2381(6) 1.8411(11) 0.047(3) Uani 1 1 d . . .
H5 H 1.2406 0.2309 1.9147 0.056 Uiso 1 1 calc R . .
C6 C 1.3294(6) 0.1200(7) 1.5378(12) 0.054(3) Uani 1 1 d . . .
C7 C 1.3502(8) 0.3779(6) 1.9376(14) 0.081(4) Uani 1 1 d . . .
H7 H 1.2954 0.3689 1.9172 0.098 Uiso 1 1 calc R . .
C8 C 1.3986(8) 0.4557(7) 1.8602(14) 0.106(5) Uani 1 1 d . . .
H8A H 1.3875 0.4521 1.7384 0.159 Uiso 1 1 calc R . .
H8B H 1.4550 0.4735 1.8781 0.159 Uiso 1 1 calc R . .
H8C H 1.3858 0.4939 1.9120 0.159 Uiso 1 1 calc R . .
C9 C 1.3469(9) 0.3623(8) 2.1172(13) 0.114(5) Uani 1 1 d . . .
H9A H 1.4004 0.3778 2.1584 0.171 Uiso 1 1 calc R . .
H9B H 1.3113 0.3055 2.1381 0.171 Uiso 1 1 calc R . .
H9C H 1.3270 0.3931 2.1769 0.171 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
I1 Pb1 I1 88.37(2) 2_655 3_665 ?
I1 Pb1 I1 88.37(2) 2_655 . ?
I1 Pb1 I1 88.37(2) 3_665 . ?
I1 Pb1 I2 92.210(18) 2_655 3_665 ?
I1 Pb1 I2 93.417(18) 3_665 3_665 ?
I1 Pb1 I2 178.139(18) . 3_665 ?
I1 Pb1 I2 93.417(18) 2_655 2_655 ?
I1 Pb1 I2 178.139(18) 3_665 2_655 ?
I1 Pb1 I2 92.210(18) . 2_655 ?
I2 Pb1 I2 85.99(2) 3_665 2_655 ?
I1 Pb1 I2 178.139(18) 2_655 . ?
I1 Pb1 I2 92.210(18) 3_665 . ?
I1 Pb1 I2 93.417(18) . . ?
I2 Pb1 I2 85.99(2) 3_665 . ?
I2 Pb1 I2 85.99(2) 2_655 . ?
I2 Pb2 I2 86.77(2) 2_655 3_665 ?
I2 Pb2 I2 86.77(2) 2_655 . ?
I2 Pb2 I2 86.77(2) 3_665 . ?
I2 Pb2 I1 93.565(18) 2_655 2_656 ?
I2 Pb2 I1 92.361(18) 3_665 2_656 ?
I2 Pb2 I1 179.051(17) . 2_656 ?
I2 Pb2 I1 179.051(16) 2_655 3_666 ?
I2 Pb2 I1 93.565(18) 3_665 3_666 ?
I2 Pb2 I1 92.361(18) . 3_666 ?
I1 Pb2 I1 87.31(2) 2_656 3_666 ?
I2 Pb2 I1 92.360(18) 2_655 1_556 ?
I2 Pb2 I1 179.051(16) 3_665 1_556 ?
I2 Pb2 I1 93.565(18) . 1_556 ?
I1 Pb2 I1 87.31(2) 2_656 1_556 ?
I1 Pb2 I1 87.31(2) 3_666 1_556 ?
I3 Pb3 I3 180.000(18) . 4_757 ?
I3 Pb3 I3 87.506(17) . 3_765 ?
I3 Pb3 I3 92.494(17) 4_757 3_765 ?
I3 Pb3 I3 87.506(17) . 2_645 ?
I3 Pb3 I3 92.494(17) 4_757 2_645 ?
I3 Pb3 I3 87.505(17) 3_765 2_645 ?
I3 Pb3 I3 92.494(17) . 6_547 ?
I3 Pb3 I3 87.505(17) 4_757 6_547 ?
I3 Pb3 I3 180.000(15) 3_765 6_547 ?
I3 Pb3 I3 92.494(17) 2_645 6_547 ?
I3 Pb3 I3 92.494(17) . 5_667 ?
I3 Pb3 I3 87.506(17) 4_757 5_667 ?
I3 Pb3 I3 92.495(17) 3_765 5_667 ?
I3 Pb3 I3 180.0 2_645 5_667 ?
I3 Pb3 I3 87.506(17) 6_547 5_667 ?
I3 Pb4 I3 180.0 3_765 6_548 ?
I3 Pb4 I3 93.018(17) 3_765 5_668 ?
I3 Pb4 I3 86.982(17) 6_548 5_668 ?
I3 Pb4 I3 93.018(17) 3_765 4_758 ?
I3 Pb4 I3 86.982(17) 6_548 4_758 ?
I3 Pb4 I3 86.982(17) 5_668 4_758 ?
I3 Pb4 I3 86.982(17) 3_765 2_645 ?
I3 Pb4 I3 93.018(17) 6_548 2_645 ?
I3 Pb4 I3 180.0 5_668 2_645 ?
I3 Pb4 I3 93.018(17) 4_758 2_645 ?
I3 Pb4 I3 86.982(17) 3_765 . ?
I3 Pb4 I3 93.018(17) 6_548 . ?
I3 Pb4 I3 93.018(17) 5_668 . ?
I3 Pb4 I3 180.000(18) 4_758 . ?
I3 Pb4 I3 86.982(17) 2_645 . ?
Pb1 I1 Pb2 73.56(2) . 1_554 ?
Pb2 I2 Pb1 75.57(2) . . ?
Pb3 I3 Pb4 74.382(18) . . ?
C5 N1 C1 121.0(8) . . ?
C5 N1 C7 117.7(8) . . ?
C1 N1 C7 121.2(8) . . ?
N1 C1 C2 119.9(9) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.5(9) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 119.2(8) . . ?
C2 C3 C6 121.9(9) . . ?
C4 C3 C6 118.9(9) . . ?
C5 C4 C3 117.6(9) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 C3 178.4(12) . . ?
C9 C7 C8 124.5(10) . . ?
C9 C7 N1 111.8(10) . . ?
C8 C7 N1 112.9(9) . . ?
C9 C7 H7 101.0 . . ?
C8 C7 H7 101.0 . . ?
N1 C7 H7 101.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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
Pb1 I1 3.2089(7) 2_655 ?
Pb1 I1 3.2089(7) 3_665 ?
Pb1 I1 3.2089(7) . ?
Pb1 I2 3.2365(7) 3_665 ?
Pb1 I2 3.2365(7) 2_655 ?
Pb1 I2 3.2365(7) . ?
Pb2 I2 3.2131(7) 2_655 ?
Pb2 I2 3.2131(7) 3_665 ?
Pb2 I2 3.2131(7) . ?
Pb2 I1 3.2398(8) 2_656 ?
Pb2 I1 3.2398(8) 3_666 ?
Pb2 I1 3.2398(8) 1_556 ?
Pb3 I3 3.2235(7) . ?
Pb3 I3 3.2235(7) 4_757 ?
Pb3 I3 3.2235(7) 3_765 ?
Pb3 I3 3.2235(6) 2_645 ?
Pb3 I3 3.2235(7) 6_547 ?
Pb3 I3 3.2235(7) 5_667 ?
Pb4 I3 3.2390(7) 3_765 ?
Pb4 I3 3.2390(7) 6_548 ?
Pb4 I3 3.2390(7) 5_668 ?
Pb4 I3 3.2390(7) 4_758 ?
Pb4 I3 3.2390(7) 2_645 ?
Pb4 I3 3.2390(7) . ?
I1 Pb2 3.2398(8) 1_554 ?
N1 C5 1.320(10) . ?
N1 C1 1.335(10) . ?
N1 C7 1.534(12) . ?
N2 C6 1.127(11) . ?
C1 C2 1.360(11) . ?
C1 H1 0.9400 . ?
C2 C3 1.372(11) . ?
C2 H2 0.9400 . ?
C3 C4 1.385(11) . ?
C3 C6 1.445(13) . ?
C4 C5 1.384(11) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C7 C9 1.429(12) . ?
C7 C8 1.441(13) . ?
C7 H7 0.9900 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
