#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211467.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_7211467
loop_
_publ_author_name
'Wang, Guan-E'
'Jiang, Xiao-Ming'
'Zhang, Ming-Jian'
'Chen, Hui-Fen'
'Liu, Bin-Wen'
'Wang, Ming-Sheng'
'Guo, Guo-Cong'
_publ_section_title
;
 Crystal structures and optical properties of iodoplumbates hybrids
 templated by in situ synthesized 1,4-diazabicyclo[2.2.2]octane
 derivatives
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10399
_journal_paper_doi               10.1039/c3ce41720d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C10 H22 N2, 0.5(I10 Pb3)'
_chemical_formula_sum            'C20 H44 I10 N4 Pb3'
_chemical_formula_weight         2231.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.541(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3555(6)
_cell_length_b                   20.2788(12)
_cell_length_c                   14.7688(10)
_cell_measurement_reflns_used    6377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.6403
_cell_volume                     2251.1(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Ultrax-Saturn 70'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16765
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    18.065
_exptl_absorpt_correction_T_max  0.3259
_exptl_absorpt_correction_T_min  0.1228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0298
_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)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                3406
_reflns_number_total             4150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41720d.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        2251.1(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7211467
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_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 -0.16731(2) 0.446729(9) 0.329707(14) 0.03687(6) Uani 1 1 d .
Pb2 Pb -0.5000 0.5000 0.0000 0.04321(8) Uani 1 2 d S
I1 I 0.22059(3) 0.511674(15) 0.48088(2) 0.03815(9) Uani 1 1 d .
I2 I -0.28452(4) 0.595246(16) 0.21398(3) 0.04429(10) Uani 1 1 d .
I3 I -0.00348(4) 0.310951(15) 0.45644(3) 0.04366(10) Uani 1 1 d .
I4 I -0.15738(4) 0.401616(19) 0.12413(3) 0.05238(11) Uani 1 1 d .
I5 I -0.58582(4) 0.41508(2) 0.15518(3) 0.06293(12) Uani 1 1 d .
N11 N 0.4665(5) 0.70131(19) 0.4846(4) 0.0574(15) Uani 1 1 d .
N12 N 0.3160(4) 0.6586(2) 0.2827(3) 0.0500(12) Uani 1 1 d .
C11 C 0.7299(9) 0.7181(4) 0.6883(5) 0.107(3) Uani 1 1 d .
H11A H 0.7609 0.7329 0.7597 0.161 Uiso 1 1 calc R
H11B H 0.7897 0.7449 0.6668 0.161 Uiso 1 1 calc R
H11C H 0.7653 0.6729 0.6945 0.161 Uiso 1 1 calc R
C12 C 0.5448(7) 0.7234(3) 0.6064(5) 0.085(3) Uani 1 1 d .
H12A H 0.5118 0.7691 0.6035 0.102 Uiso 1 1 calc R
H12B H 0.4875 0.6977 0.6319 0.102 Uiso 1 1 calc R
C13 C 0.5028(6) 0.7480(3) 0.4231(5) 0.0711(19) Uani 1 1 d .
H13A H 0.6296 0.7566 0.4670 0.085 Uiso 1 1 calc R
H13B H 0.4425 0.7895 0.4115 0.085 Uiso 1 1 calc R
C14 C 0.4370(6) 0.7181(3) 0.3094(4) 0.0678(18) Uani 1 1 d .
H14A H 0.5379 0.7042 0.3112 0.081 Uiso 1 1 calc R
H14B H 0.3715 0.7511 0.2507 0.081 Uiso 1 1 calc R
C15 C 0.2695(5) 0.6976(3) 0.4209(4) 0.0589(17) Uani 1 1 d .
H15A H 0.2254 0.7397 0.4258 0.071 Uiso 1 1 calc R
H15B H 0.2406 0.6644 0.4550 0.071 Uiso 1 1 calc R
C16 C 0.1788(5) 0.6806(3) 0.2991(4) 0.0500(16) Uani 1 1 d .
H16A H 0.1156 0.7188 0.2524 0.060 Uiso 1 1 calc R
H16B H 0.0932 0.6455 0.2768 0.060 Uiso 1 1 calc R
C17 C 0.5367(6) 0.6339(2) 0.4853(4) 0.0523(16) Uani 1 1 d .
H17A H 0.5279 0.6044 0.5335 0.063 Uiso 1 1 calc R
H17B H 0.6611 0.6373 0.5153 0.063 Uiso 1 1 calc R
C18 C 0.4306(6) 0.6062(2) 0.3667(4) 0.0485(15) Uani 1 1 d .
H18A H 0.5113 0.5891 0.3515 0.058 Uiso 1 1 calc R
H18B H 0.3567 0.5701 0.3599 0.058 Uiso 1 1 calc R
C19 C 0.2297(7) 0.6345(3) 0.1630(4) 0.073(2) Uani 1 1 d .
H19A H 0.1610 0.6703 0.1111 0.088 Uiso 1 1 calc R
H19B H 0.3226 0.6232 0.1552 0.088 Uiso 1 1 calc R
C110 C 0.1111(7) 0.5763(3) 0.1303(5) 0.086(3) Uani 1 1 d .
H11D H 0.0618 0.5638 0.0542 0.129 Uiso 1 1 calc R
H11E H 0.0165 0.5873 0.1356 0.129 Uiso 1 1 calc R
H11F H 0.1785 0.5402 0.1800 0.129 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'
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'
Pb Pb -3.3944 10.1111 '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'
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
I3 Pb1 I1 89.812(9) . .
I3 Pb1 I5 103.291(11) . .
I1 Pb1 I5 166.869(11) . .
I3 Pb1 I4 91.989(11) . .
I1 Pb1 I4 96.732(11) . .
I5 Pb1 I4 83.841(12) . .
I3 Pb1 I1 89.149(11) . 3_566
I1 Pb1 I1 89.080(11) . 3_566
I5 Pb1 I1 90.242(12) . 3_566
I4 Pb1 I1 174.079(9) . 3_566
I3 Pb1 I2 172.534(9) . .
I1 Pb1 I2 82.834(9) . .
I5 Pb1 I2 84.084(10) . .
I4 Pb1 I2 87.614(11) . .
I1 Pb1 I2 92.008(10) 3_566 .
I3 Pb1 Pb2 134.069(8) . .
I1 Pb1 Pb2 117.898(9) . .
I5 Pb1 Pb2 52.778(9) . .
I4 Pb1 Pb2 51.552(7) . .
I1 Pb1 Pb2 124.394(8) 3_566 .
I2 Pb1 Pb2 50.039(6) . .
I2 Pb2 I2 180.000(9) . 3_465
I2 Pb2 I4 90.937(10) . 3_465
I2 Pb2 I4 89.063(10) 3_465 3_465
I2 Pb2 I4 89.063(10) . .
I2 Pb2 I4 90.937(10) 3_465 .
I4 Pb2 I4 180.000(11) 3_465 .
I2 Pb2 I5 84.282(11) . .
I2 Pb2 I5 95.718(11) 3_465 .
I4 Pb2 I5 98.312(11) 3_465 .
I4 Pb2 I5 81.688(10) . .
I2 Pb2 I5 95.718(11) . 3_465
I2 Pb2 I5 84.282(11) 3_465 3_465
I4 Pb2 I5 81.688(10) 3_465 3_465
I4 Pb2 I5 98.312(10) . 3_465
I5 Pb2 I5 180.000(12) . 3_465
I2 Pb2 Pb1 52.638(8) . .
I2 Pb2 Pb1 127.363(8) 3_465 .
I4 Pb2 Pb1 129.190(8) 3_465 .
I4 Pb2 Pb1 50.810(8) . .
I5 Pb2 Pb1 50.463(7) . .
I5 Pb2 Pb1 129.537(7) 3_465 .
I2 Pb2 Pb1 127.363(8) . 3_465
I2 Pb2 Pb1 52.637(8) 3_465 3_465
I4 Pb2 Pb1 50.810(8) 3_465 3_465
I4 Pb2 Pb1 129.190(8) . 3_465
I5 Pb2 Pb1 129.537(7) . 3_465
I5 Pb2 Pb1 50.463(7) 3_465 3_465
Pb1 Pb2 Pb1 180.000(5) . 3_465
Pb1 I1 Pb1 90.920(11) . 3_566
Pb2 I2 Pb1 77.323(9) . .
Pb1 I4 Pb2 77.637(10) . .
Pb1 I5 Pb2 76.759(11) . .
C13 N11 C15 107.1(4) . .
C13 N11 C17 108.9(5) . .
C15 N11 C17 109.0(4) . .
C13 N11 C12 113.8(4) . .
C15 N11 C12 107.4(5) . .
C17 N11 C12 110.5(4) . .
C18 N12 C16 109.6(4) . .
C18 N12 C19 111.0(4) . .
C16 N12 C19 111.6(3) . .
C18 N12 C14 106.9(3) . .
C16 N12 C14 107.1(4) . .
C19 N12 C14 110.5(4) . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C11 C12 N11 117.7(6) . .
C11 C12 H12A 107.9 . .
N11 C12 H12A 107.9 . .
C11 C12 H12B 107.9 . .
N11 C12 H12B 107.9 . .
H12A C12 H12B 107.2 . .
N11 C13 C14 109.3(4) . .
N11 C13 H13A 109.8 . .
C14 C13 H13A 109.8 . .
N11 C13 H13B 109.8 . .
C14 C13 H13B 109.8 . .
H13A C13 H13B 108.3 . .
C13 C14 N12 110.2(4) . .
C13 C14 H14A 109.6 . .
N12 C14 H14A 109.6 . .
C13 C14 H14B 109.6 . .
N12 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N11 C15 C16 111.9(5) . .
N11 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N11 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 N12 109.4(3) . .
C15 C16 H16A 109.8 . .
N12 C16 H16A 109.8 . .
C15 C16 H16B 109.8 . .
N12 C16 H16B 109.8 . .
H16A C16 H16B 108.2 . .
N11 C17 C18 110.1(4) . .
N11 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
N11 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.2 . .
N12 C18 C17 110.4(4) . .
N12 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
N12 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C110 C19 N12 114.1(5) . .
C110 C19 H19A 108.7 . .
N12 C19 H19A 108.7 . .
C110 C19 H19B 108.7 . .
N12 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C19 C110 H11D 109.5 . .
C19 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
C19 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I3 3.1651(4) .
Pb1 I1 3.2001(4) .
Pb1 I5 3.2200(4) .
Pb1 I4 3.2248(5) .
Pb1 I1 3.2319(5) 3_566
Pb1 I2 3.3110(4) .
Pb1 Pb2 4.0642(4) .
Pb2 I2 3.1930(4) .
Pb2 I2 3.1930(4) 3_465
Pb2 I4 3.2586(4) 3_465
Pb2 I4 3.2586(4) .
Pb2 I5 3.3247(5) .
Pb2 I5 3.3247(5) 3_465
Pb2 Pb1 4.0642(4) 3_465
I1 Pb1 3.2319(4) 3_566
N11 C13 1.485(7) .
N11 C15 1.491(6) .
N11 C17 1.514(6) .
N11 C12 1.550(8) .
N12 C18 1.495(5) .
N12 C16 1.508(6) .
N12 C19 1.523(7) .
N12 C14 1.537(6) .
C11 C12 1.407(8) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.528(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.502(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.516(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C110 1.490(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C110 H11F 0.9600 .
