#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:31:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179505 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/02/4340216.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_4340216
loop_
_publ_author_name
'Zhang, Zhang-Jing'
'Xiang, Sheng-Chang'
'Zhang, Yong-Fan'
'Wu, A-Qing'
'Cai, Li-Zhen'
'Guo, Guo-Cong'
'Huang, Jin-Shun'
_publ_section_title
;
 A new type of hybrid magnetic semiconductor based upon polymeric
 iodoplumbate and metal-organic complexes as templates.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1972
_journal_page_last               1977
_journal_paper_doi               10.1021/ic051350v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C6 H24 I6 N6 Ni Pb2'
_chemical_formula_weight         1414.80
_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                 114.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9194(19)
_cell_length_b                   24.305(3)
_cell_length_c                   8.9589(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2557.9(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8396
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    21.103
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.608
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0383
_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)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1999
_reflns_number_total             2267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051350vsi20051215_112211.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340216
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.092597(9) 0.084375(5) 1.507526(13) 0.03303(4) Uani 1 1 d . . .
I1 I 0.328692(17) 0.132253(11) 1.68306(3) 0.04663(7) Uani 1 1 d . . .
I2 I 0.170251(17) 0.026835(9) 1.23768(3) 0.04224(7) Uani 1 1 d . . .
I3 I 0.0000 0.142559(13) 1.7500 0.04339(9) Uani 1 2 d S . .
I4 I 0.0000 0.183715(13) 1.2500 0.04362(10) Uani 1 2 d S . .
Ni1 Ni 0.5000 0.14902(2) 1.2500 0.02759(15) Uani 1 2 d S . .
N11 N 0.3209(2) 0.15382(12) 1.0990(3) 0.0438(9) Uani 1 1 d . . .
N12 N 0.4593(2) 0.20870(11) 1.3916(3) 0.0412(9) Uani 1 1 d . . .
H12A H 0.4781 0.1958 1.4938 0.049 Uiso 1 1 calc R A .
H12B H 0.4991 0.2397 1.3990 0.049 Uiso 1 1 calc R . .
N13 N 0.4782(2) 0.08322(10) 1.3897(3) 0.0373(9) Uani 1 1 d . . .
H13A H 0.5198 0.0893 1.4974 0.045 Uiso 1 1 calc R A .
H13B H 0.4045 0.0806 1.3722 0.045 Uiso 1 1 calc R . .
C11A C 0.2664(5) 0.1793(3) 1.2014(8) 0.0469(17) Uani 0.50 1 d P A 1
C11B C 0.2793(5) 0.2090(3) 1.1364(8) 0.0469(17) Uani 0.50 1 d P A 2
C12 C 0.3339(3) 0.22088(17) 1.3107(6) 0.0702(16) Uani 1 1 d . A .
C13 C 0.5148(3) 0.03243(14) 1.3400(4) 0.0529(13) Uani 1 1 d . . .
H13E H 0.4785 0.0014 1.3666 0.064 Uiso 1 1 calc R . .
H13F H 0.5965 0.0284 1.4004 0.064 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'
Ni Ni 0.3393 1.1124 '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
I1 Pb1 I4 94.470(8) . .
I1 Pb1 I3 93.319(11) . .
I4 Pb1 I3 91.299(11) . .
I1 Pb1 I2 89.750(11) . .
I4 Pb1 I2 85.867(11) . .
I3 Pb1 I2 175.979(5) . .
I1 Pb1 I2 90.673(8) . 6_556
I4 Pb1 I2 173.544(6) . 6_556
I3 Pb1 I2 92.298(11) . 6_556
I2 Pb1 I2 90.262(10) . 6_556
I1 Pb1 I2 172.571(8) . 2_557
I4 Pb1 I2 82.795(8) . 2_557
I3 Pb1 I2 93.648(12) . 2_557
I2 Pb1 I2 83.176(12) . 2_557
I2 Pb1 I2 91.625(8) 6_556 2_557
Pb1 I2 Pb1 134.621(10) . 6
Pb1 I3 Pb1 127.747(13) . 2_558
Pb1 I4 Pb1 82.330(13) 2_557 .
N13 Ni1 N13 82.10(15) 2_657 .
N13 Ni1 N12 172.13(11) 2_657 .
N13 Ni1 N12 92.04(11) . .
N13 Ni1 N12 92.04(11) 2_657 2_657
N13 Ni1 N12 172.13(11) . 2_657
N12 Ni1 N12 94.26(16) . 2_657
N13 Ni1 N11 92.43(11) 2_657 .
N13 Ni1 N11 92.27(11) . .
N12 Ni1 N11 82.51(10) . .
N12 Ni1 N11 93.23(10) 2_657 .
N13 Ni1 N11 92.27(11) 2_657 2_657
N13 Ni1 N11 92.43(11) . 2_657
N12 Ni1 N11 93.23(11) . 2_657
N12 Ni1 N11 82.51(10) 2_657 2_657
N11 Ni1 N11 173.76(16) . 2_657
C11A N11 C11B 37.9(4) . .
C11A N11 Ni1 107.1(2) . .
C11B N11 Ni1 107.1(3) . .
C12 N12 Ni1 109.3(2) . .
C12 N12 H12A 109.8 . .
Ni1 N12 H12A 109.8 . .
C12 N12 H12B 109.8 . .
Ni1 N12 H12B 109.8 . .
H12A N12 H12B 108.3 . .
C13 N13 Ni1 108.6(2) . .
C13 N13 H13A 110.0 . .
Ni1 N13 H13A 110.0 . .
C13 N13 H13B 110.0 . .
Ni1 N13 H13B 110.0 . .
H13A N13 H13B 108.4 . .
C12 C11A N11 113.8(5) . .
C12 C11B N11 110.6(4) . .
C11A C12 C11B 40.1(4) . .
C11A C12 N12 114.8(4) . .
C11B C12 N12 115.1(5) . .
N13 C13 C13 111.10(19) . 2_657
N13 C13 H13E 109.4 . .
C13 C13 H13E 109.4 2_657 .
N13 C13 H13F 109.4 . .
C13 C13 H13F 109.4 2_657 .
H13E C13 H13F 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I1 3.0229(4) .
Pb1 I4 3.2072(4) .
Pb1 I3 3.2114(4) .
Pb1 I2 3.2903(4) .
Pb1 I2 3.2927(4) 6_556
Pb1 I2 3.4790(4) 2_557
I2 Pb1 3.2927(4) 6
I3 Pb1 3.2114(3) 2_558
I4 Pb1 3.2072(4) 2_557
Ni1 N13 2.121(3) 2_657
Ni1 N13 2.121(3) .
Ni1 N12 2.132(3) .
Ni1 N12 2.132(3) 2_657
Ni1 N11 2.142(2) .
Ni1 N11 2.142(2) 2_657
N11 C11A 1.503(9) .
N11 C11B 1.533(8) .
N12 C12 1.503(4) .
N12 H12A 0.9000 .
N12 H12B 0.9000 .
N13 C13 1.457(4) .
N13 H13A 0.9000 .
N13 H13B 0.9000 .
C11A C12 1.425(8) .
C11B C12 1.450(8) .
C13 C13 1.494(7) 2_657
C13 H13E 0.9700 .
C13 H13F 0.9700 .
