#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:30:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179974 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/68/7026829.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_7026829
loop_
_publ_author_name
'Chen, Yang'
'Wang, Zi-Ou'
'Yang, Zhou'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Unique assembly of low-dimensional viologen iodoplumbates and their
 improved semiconducting properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9476
_journal_page_last               9479
_journal_paper_doi               10.1039/c0dt00757a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'I14 Pb5, 2(C24 H22 N2)'
_chemical_formula_sum            'C48 H44 I14 N4 Pb5'
_chemical_formula_weight         3489.47
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.295(5)
_cell_length_b                   21.605(4)
_cell_length_c                   15.649(3)
_cell_measurement_reflns_used    15786
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5320
_cell_measurement_theta_min      2.9953
_cell_volume                     7268(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17243
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.522
_exptl_absorpt_correction_T_max  0.072
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       0.000139(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                4728
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00757a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7026829
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_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
Pb1 Pb 0.0000 0.55206(3) 0.2500 0.03368(18) Uani 1 2 d S
Pb2 Pb 0.09751(2) 0.55165(2) 0.59183(3) 0.03510(15) Uani 1 1 d .
Pb3 Pb 0.19497(2) 0.43035(2) 0.44056(4) 0.04046(16) Uani 1 1 d .
I1 I -0.13013(4) 0.55398(4) 0.24213(7) 0.0433(2) Uani 1 1 d .
I2 I -0.05954(5) 0.65518(4) 0.07985(6) 0.0459(2) Uani 1 1 d .
I3 I 0.04267(4) 0.43907(4) 0.41718(6) 0.0388(2) Uani 1 1 d .
I4 I 0.16521(5) 0.65818(4) 0.75003(7) 0.0517(3) Uani 1 1 d .
I5 I 0.22303(4) 0.52793(4) 0.61308(6) 0.0396(2) Uani 1 1 d .
I6 I 0.24315(5) 0.32212(4) 0.57948(7) 0.0568(3) Uani 1 1 d .
I7 I 0.32601(5) 0.45365(4) 0.49363(8) 0.0525(3) Uani 1 1 d .
N1 N 0.2907(5) 0.6393(4) 0.3800(7) 0.0638(11) Uani 1 1 d GU
C1 C 0.2942(5) 0.7020(4) 0.3634(7) 0.0638(11) Uani 1 1 d GU
H1A H 0.3070 0.7146 0.3196 0.077 Uiso 1 1 calc R
C2 C 0.2787(5) 0.7459(3) 0.4114(8) 0.0638(11) Uani 1 1 d GU
H2A H 0.2810 0.7883 0.4001 0.077 Uiso 1 1 calc R
C3 C 0.2596(5) 0.7272(4) 0.4761(8) 0.0638(11) Uani 1 1 d GU
C4 C 0.2562(5) 0.6646(4) 0.4927(7) 0.0638(11) Uani 1 1 d GU
H4A H 0.2433 0.6519 0.5364 0.077 Uiso 1 1 calc R
C5 C 0.2717(5) 0.6206(3) 0.4447(7) 0.0638(11) Uani 1 1 d GU
H5A H 0.2693 0.5782 0.4559 0.077 Uiso 1 1 calc R
C6 C 0.3053(8) 0.5923(7) 0.3248(13) 0.0638(11) Uani 1 1 d U
H6A H 0.2933 0.5511 0.3349 0.077 Uiso 1 1 calc R
H6B H 0.2809 0.6015 0.2526 0.077 Uiso 1 1 calc R
C7 C 0.3720(4) 0.5920(5) 0.3593(7) 0.0638(11) Uani 1 1 d GU
C8 C 0.4180(5) 0.6019(5) 0.4595(7) 0.0638(11) Uani 1 1 d GU
H8A H 0.4069 0.6111 0.5067 0.077 Uiso 1 1 calc R
C9 C 0.4803(4) 0.5983(5) 0.4897(5) 0.0638(11) Uani 1 1 d GU
H9A H 0.5114 0.6050 0.5574 0.077 Uiso 1 1 calc R
C10 C 0.4967(4) 0.5848(5) 0.4198(7) 0.0638(11) Uani 1 1 d GU
H10A H 0.5389 0.5823 0.4403 0.077 Uiso 1 1 calc R
C11 C 0.4508(5) 0.5748(4) 0.3197(7) 0.0638(11) Uani 1 1 d GU
H11A H 0.4619 0.5657 0.2725 0.077 Uiso 1 1 calc R
C12 C 0.3884(4) 0.5784(5) 0.2895(6) 0.0638(11) Uani 1 1 d GU
H12A H 0.3573 0.5717 0.2218 0.077 Uiso 1 1 calc R
N2 N 0.4021(10) 0.7358(7) 0.9795(16) 0.110(2) Uani 1 1 d DU
C13 C 0.3777(12) 0.7135(8) 1.029(2) 0.110(2) Uani 1 1 d DU
H13A H 0.3365 0.6990 0.9949 0.132 Uiso 1 1 calc R
C14 C 0.4148(12) 0.7115(8) 1.136(2) 0.110(2) Uani 1 1 d DU
H14A H 0.3967 0.6961 1.1706 0.132 Uiso 1 1 calc R
C15 C 0.4789(12) 0.7319(9) 1.1939(17) 0.110(2) Uani 1 1 d DU
C16 C 0.4999(12) 0.7534(10) 1.1276(19) 0.110(2) Uani 1 1 d DU
H16A H 0.5419 0.7632 1.1536 0.132 Uiso 1 1 calc R
C17 C 0.4550(12) 0.7590(10) 1.023(2) 0.110(2) Uani 1 1 d DU
H17A H 0.4661 0.7820 0.9839 0.132 Uiso 1 1 calc R
C18 C 0.3674(10) 0.7384(10) 0.8611(17) 0.110(2) Uani 1 1 d DU
H18A H 0.3229 0.7336 0.8351 0.132 Uiso 1 1 calc R
H18B H 0.3731 0.7804 0.8435 0.132 Uiso 1 1 calc R
C19 C 0.3809(7) 0.6997(11) 0.8091(14) 0.110(2) Uani 1 1 d DU
C20 C 0.3648(10) 0.6354(10) 0.7999(17) 0.110(2) Uani 1 1 d DU
H20A H 0.3434 0.6178 0.8281 0.132 Uiso 1 1 calc R
C21 C 0.3840(10) 0.6016(10) 0.7456(18) 0.110(2) Uani 1 1 d DU
H21A H 0.3743 0.5592 0.7377 0.132 Uiso 1 1 calc R
C22 C 0.4154(10) 0.6233(8) 0.7017(17) 0.110(2) Uani 1 1 d DU
H22A H 0.4309 0.5985 0.6703 0.132 Uiso 1 1 calc R
C23 C 0.4209(11) 0.6866(8) 0.7108(18) 0.110(2) Uani 1 1 d DU
H23A H 0.4352 0.7060 0.6730 0.132 Uiso 1 1 calc R
C24 C 0.4091(11) 0.7235(11) 0.7646(18) 0.110(2) Uani 1 1 d DU
H24A H 0.4201 0.7656 0.7718 0.132 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
I2 Pb1 I2 90.95(4) 2 .
I2 Pb1 I1 86.31(3) 2 2
I2 Pb1 I1 92.65(3) . 2
I2 Pb1 I1 92.65(3) 2 .
I2 Pb1 I1 86.31(3) . .
I1 Pb1 I1 178.53(4) 2 .
I2 Pb1 I3 172.30(2) 2 2
I2 Pb1 I3 92.39(3) . 2
I1 Pb1 I3 86.61(3) 2 2
I1 Pb1 I3 94.48(3) . 2
I2 Pb1 I3 92.39(3) 2 .
I2 Pb1 I3 172.30(2) . .
I1 Pb1 I3 94.48(3) 2 .
I1 Pb1 I3 86.61(3) . .
I3 Pb1 I3 85.16(4) 2 .
I5 Pb2 I4 86.20(4) . .
I5 Pb2 I1 89.07(3) . 5_566
I4 Pb2 I1 94.69(3) . 5_566
I5 Pb2 I2 92.47(3) . 2
I4 Pb2 I2 87.00(3) . 2
I1 Pb2 I2 177.79(3) 5_566 2
I5 Pb2 I3 85.81(3) . .
I4 Pb2 I3 171.55(3) . .
I1 Pb2 I3 87.92(3) 5_566 .
I2 Pb2 I3 90.60(3) 2 .
I6 Pb3 I7 87.85(4) . .
I6 Pb3 I5 94.47(3) . .
I7 Pb3 I5 86.25(4) . .
I6 Pb3 I4 90.87(3) . 6_565
I7 Pb3 I4 92.30(4) . 6_565
I5 Pb3 I4 174.40(3) . 6_565
Pb2 I1 Pb1 97.91(3) 5_566 .
Pb1 I2 Pb2 90.76(3) . 2
Pb1 I3 Pb2 86.10(3) . .
Pb2 I4 Pb3 93.31(3) . 6_566
Pb2 I5 Pb3 105.27(4) . .
C1 N1 C5 120.0 . .
C1 N1 C6 119.5(8) . .
C5 N1 C6 120.5(8) . .
N1 C1 C2 120.0 . .
N1 C1 H1A 120.0 . .
C2 C1 H1A 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C3 119.1(12) . 7_566
C2 C3 C3 120.8(12) . 7_566
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 H5A 120.0 . .
N1 C5 H5A 120.0 . .
C7 C6 N1 111.9(12) . .
C7 C6 H6A 109.2 . .
N1 C6 H6A 109.2 . .
C7 C6 H6B 109.2 . .
N1 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C8 C7 C12 120.0 . .
C8 C7 C6 121.9(9) . .
C12 C7 C6 118.0(9) . .
C7 C8 C9 120.0 . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12A 120.0 . .
C7 C12 H12A 120.0 . .
C17 N2 C13 122(3) . .
C17 N2 C18 114(2) . .
C13 N2 C18 124(2) . .
N2 C13 C14 119(2) . .
N2 C13 H13A 120.6 . .
C14 C13 H13A 120.6 . .
C13 C14 C15 124(2) . .
C13 C14 H14A 118.0 . .
C15 C14 H14A 118.0 . .
C14 C15 C16 111(2) . .
C14 C15 C15 127(2) . 2_657
C16 C15 C15 122(3) . 2_657
C17 C16 C15 118(2) . .
C17 C16 H16A 120.9 . .
C15 C16 H16A 120.9 . .
N2 C17 C16 125(2) . .
N2 C17 H17A 117.5 . .
C16 C17 H17A 117.6 . .
C19 C18 N2 122.2(13) . .
C19 C18 H18A 106.8 . .
N2 C18 H18A 106.8 . .
C19 C18 H18B 106.8 . .
N2 C18 H18B 106.8 . .
H18A C18 H18B 106.6 . .
C18 C19 C24 117(2) . .
C18 C19 C20 121(2) . .
C24 C19 C20 122(2) . .
C21 C20 C19 114(2) . .
C21 C20 H20A 123.2 . .
C19 C20 H20A 123.2 . .
C22 C21 C20 127(2) . .
C22 C21 H21A 116.3 . .
C20 C21 H21A 116.3 . .
C23 C22 C21 110(2) . .
C23 C22 H22A 125.1 . .
C21 C22 H22A 125.1 . .
C24 C23 C22 129(2) . .
C24 C23 H23A 115.4 . .
C22 C23 H23A 115.5 . .
C23 C24 C19 118(2) . .
C23 C24 H24A 121.1 . .
C19 C24 H24A 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I2 3.1770(12) 2
Pb1 I2 3.1770(12) .
Pb1 I1 3.2288(11) 2
Pb1 I1 3.2288(11) .
Pb1 I3 3.3154(11) 2
Pb1 I3 3.3154(11) .
Pb2 I5 3.0561(11) .
Pb2 I4 3.1447(12) .
Pb2 I1 3.2218(11) 5_566
Pb2 I2 3.2285(11) 2
Pb2 I3 3.3635(11) .
Pb3 I6 2.9810(12) .
Pb3 I7 3.0047(13) .
Pb3 I5 3.1964(11) .
Pb3 I4 3.2785(11) 6_565
I1 Pb2 3.2218(11) 5_566
I2 Pb2 3.2285(11) 2
I4 Pb3 3.2785(11) 6_566
N1 C1 1.3900 .
N1 C5 1.3900 .
N1 C6 1.501(16) .
C1 C2 1.3900 .
C1 H1A 0.9400 .
C2 C3 1.3900 .
C2 H2A 0.9400 .
C3 C4 1.3900 .
C3 C3 1.46594 7_566
C4 C5 1.3900 .
C4 H4A 0.9400 .
C5 H5A 0.9400 .
C6 C7 1.475(18) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8A 0.9400 .
C9 C10 1.3900 .
C9 H9A 0.9400 .
C10 C11 1.3900 .
C10 H10A 0.9400 .
C11 C12 1.3900 .
C11 H11A 0.9400 .
C12 H12A 0.9400 .
N2 C17 1.24(3) .
N2 C13 1.31(2) .
N2 C18 1.58(3) .
C13 C14 1.42(3) .
C13 H13A 0.9400 .
C14 C15 1.45(3) .
C14 H14A 0.9400 .
C15 C16 1.47(4) .
C15 C15 1.50(5) 2_657
C16 C17 1.42(3) .
C16 H16A 0.9400 .
C17 H17A 0.9400 .
C18 C19 1.33(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 C24 1.34(3) .
C19 C20 1.43(3) .
C20 C21 1.39(3) .
C20 H20A 0.9400 .
C21 C22 1.38(4) .
C21 H21A 0.9400 .
C22 C23 1.37(2) .
C22 H22A 0.9400 .
C23 C24 1.30(3) .
C23 H23A 0.9400 .
C24 H24A 0.9400 .
