#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:31:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179505 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/02/4340215.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_4340215
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 Pb2 Zn'
_chemical_formula_weight         1421.46
_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                 114.271(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.920(2)
_cell_length_b                   24.474(5)
_cell_length_c                   8.9493(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2579.7(8)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    21.126
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0393
_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)+(0.0362P)²+29.1075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                1749
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051350vsi20050807_104208.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-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_cell_volume        2579.6(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340215
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 0.092390(12) 0.416385(6) 0.508336(15) 0.03135(4) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.35003(2) 0.2500 0.02960(17) Uani 1 2 d S . .
I1 I 0.0000 0.318222(15) 0.2500 0.04392(12) Uani 1 2 d S . .
I3 I 0.0000 0.357116(15) 0.7500 0.04140(11) Uani 1 2 d S . .
I2 I 0.16979(2) 0.527133(11) 0.73661(3) 0.04207(8) Uani 1 1 d . . .
I4 I 0.32768(2) 0.368905(13) 0.68303(3) 0.04555(9) Uani 1 1 d . . .
N11 N 0.6828(3) 0.34307(14) 0.4017(4) 0.0417(11) Uani 1 1 d . . .
N12 N 0.5437(3) 0.29000(12) 0.1007(4) 0.0413(11) Uani 1 1 d . . .
C11A C 0.7375(13) 0.3057(6) 0.3324(17) 0.0347(16) Uiso 0.2452(3) 1 d P A 1
C11B C 0.7333(10) 0.3278(5) 0.2908(13) 0.0347(16) Uiso 0.3168(3) 1 d P A 2
C11C C 0.7161(7) 0.2841(3) 0.3581(10) 0.0347(16) Uiso 0.4381(3) 1 d P A 3
C12 C 0.6689(4) 0.2775(2) 0.1838(6) 0.0678(19) Uani 1 1 d . A .
N21 N 0.4807(3) 0.41842(12) 0.3933(3) 0.0377(10) Uani 1 1 d . . .
H21A H 0.4077 0.4215 0.3784 0.045 Uiso 1 1 calc R A .
H21B H 0.5234 0.4128 0.5006 0.045 Uiso 1 1 calc R . .
C21 C 0.5173(4) 0.46858(17) 0.3386(4) 0.0697(17) Uani 1 1 d . . .
H21C H 0.4845 0.5000 0.3691 0.084 Uiso 1 1 calc R . .
H21D H 0.5993 0.4717 0.3934 0.084 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'
Zn Zn 0.2839 1.4301 '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
I4 Pb1 I1 94.711(15) . .
I4 Pb1 I3 92.935(15) . .
I1 Pb1 I3 90.910(14) . .
I4 Pb1 I2 89.841(16) . 6_565
I1 Pb1 I2 85.297(14) . 6_565
I3 Pb1 I2 175.474(6) . 6_565
I4 Pb1 I2 90.642(15) . .
I1 Pb1 I2 173.067(7) . .
I3 Pb1 I2 93.216(15) . .
I2 Pb1 I2 90.324(13) 6_565 .
I4 Pb1 I2 172.539(10) . 5_566
I1 Pb1 I2 82.286(15) . 5_566
I3 Pb1 I2 93.938(15) . 5_566
I2 Pb1 I2 83.121(16) 6_565 5_566
I2 Pb1 I2 91.867(14) . 5_566
N21 Zn1 N21 79.96(17) . 2_655
N21 Zn1 N11 93.96(12) . 2_655
N21 Zn1 N11 92.86(12) 2_655 2_655
N21 Zn1 N11 92.86(12) . .
N21 Zn1 N11 93.96(12) 2_655 .
N11 Zn1 N11 171.10(18) 2_655 .
N21 Zn1 N12 169.63(13) . .
N21 Zn1 N12 92.01(12) 2_655 .
N11 Zn1 N12 92.99(12) 2_655 .
N11 Zn1 N12 81.07(12) . .
N21 Zn1 N12 92.01(12) . 2_655
N21 Zn1 N12 169.63(13) 2_655 2_655
N11 Zn1 N12 81.07(12) 2_655 2_655
N11 Zn1 N12 92.99(12) . 2_655
N12 Zn1 N12 96.67(18) . 2_655
Pb1 I1 Pb1 82.895(19) . 2
Pb1 I3 Pb1 126.339(17) 2_556 .
Pb1 I2 Pb1 134.225(12) 6_566 .
C11A N11 C11B 25.8(8) . .
C11A N11 C11C 25.1(7) . .
C11B N11 C11C 49.8(6) . .
C11A N11 Zn1 112.1(5) . .
C11B N11 Zn1 105.7(4) . .
C11C N11 Zn1 104.4(3) . .
C12 N12 Zn1 109.0(3) . .
C12 C11A N11 118.6(10) . .
N11 C11B C12 110.3(9) . .
C12 C11C N11 109.3(5) . .
C11C C12 C11A 27.4(7) . .
C11C C12 N12 113.9(6) . .
C11A C12 N12 119.2(8) . .
C11C C12 C11B 50.6(6) . .
C11A C12 C11B 24.2(7) . .
N12 C12 C11B 109.5(6) . .
C21 N21 Zn1 108.3(3) . .
C21 N21 H21A 110.0 . .
Zn1 N21 H21A 110.0 . .
C21 N21 H21B 110.0 . .
Zn1 N21 H21B 110.0 . .
H21A N21 H21B 108.4 . .
C21 C21 N21 111.4(3) 2_655 .
C21 C21 H21C 109.3 2_655 .
N21 C21 H21C 109.3 . .
C21 C21 H21D 109.3 2_655 .
N21 C21 H21D 109.3 . .
H21C C21 H21D 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I4 3.0213(6) .
Pb1 I1 3.2051(6) .
Pb1 I3 3.2138(5) .
Pb1 I2 3.2899(5) 6_565
Pb1 I2 3.2925(6) .
Pb1 I2 3.4764(7) 5_566
Zn1 N21 2.184(3) .
Zn1 N21 2.184(3) 2_655
Zn1 N11 2.194(3) 2_655
Zn1 N11 2.194(3) .
Zn1 N12 2.210(3) .
Zn1 N12 2.210(3) 2_655
I1 Pb1 3.2051(5) 2
I3 Pb1 3.2138(5) 2_556
I2 Pb1 3.2899(5) 6_566
N11 C11A 1.442(17) .
N11 C11B 1.443(15) .
N11 C11C 1.599(9) .
N12 C12 1.508(6) .
C11A C12 1.436(14) .
C11B C12 1.570(12) .
C11C C12 1.431(9) .
N21 C21 1.470(6) .
N21 H21A 0.9000 .
N21 H21B 0.9000 .
C21 C21 1.461(8) 2_655
C21 H21C 0.9700 .
C21 H21D 0.9700 .
