#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:19:13 +0300 (Fri, 06 May 2016) $
#$Revision: 182691 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038711.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_7038711
loop_
_publ_author_name
'Liu, Jian-Jun'
'Chen, Yong'
'Lin, Mei-Jin'
'Huang, Chang-Cang'
'Dai, Wen-Xin'
_publ_section_title
;
 Two-semiconductive-component hybrid coordination polymers with
 controllable photo-induced electron-transfer properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6339
_journal_page_last               6342
_journal_paper_doi               10.1039/c6dt00455e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H12 I2 N4 O4 Pb'
_chemical_formula_sum            'C24 H12 I2 N4 O4 Pb'
_chemical_formula_weight         881.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.087(5)
_cell_length_b                   4.5640(9)
_cell_length_c                   25.103(5)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5204
_cell_measurement_theta_min      3.4494
_cell_volume                     2681.9(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Saturn724 CCD (2x2 bin mode)'
_diffrn_measurement_method       'omiga scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10438
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_min         3.479
_exptl_absorpt_coefficient_mu    8.628
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.680
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0679P)²+68.5783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2834
_reflns_number_total             3043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00455e2.cif
_cod_data_source_block           1
_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/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038711--7038712.cif.
;
_cod_original_cell_volume        2682.0(11)
_cod_database_code               7038711
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.57317(3) 0.88300(12) 0.33398(2) 0.0352(2) Uani 1 1 d . . .
Pb1 Pb 0.5000 0.39980(10) 0.2500 0.02850(17) Uani 1 2 d S T P
N1 N 0.5816(4) 0.401(2) 0.2020(4) 0.048(2) Uani 1 1 d . . .
N2 N 0.6857(3) 0.3719(17) 0.1021(4) 0.0363(19) Uani 1 1 d . . .
C1 C 0.6321(6) 0.520(4) 0.2196(6) 0.072(4) Uani 1 1 d . . .
H1 H 0.6447 0.6072 0.2555 0.087 Uiso 1 1 calc R U .
C2 C 0.6694(6) 0.526(4) 0.1885(5) 0.072(4) Uani 1 1 d . . .
H2 H 0.7042 0.6244 0.2021 0.086 Uiso 1 1 calc R U .
C3 C 0.6518(5) 0.385(2) 0.1391(5) 0.039(2) Uani 1 1 d . . .
C4 C 0.5664(8) 0.265(5) 0.1562(9) 0.121(9) Uani 1 1 d . . .
H4 H 0.5314 0.1691 0.1441 0.145 Uiso 1 1 calc R U .
C5 C 0.6005(8) 0.250(5) 0.1210(9) 0.124(9) Uani 1 1 d . . .
H5 H 0.5875 0.1498 0.0865 0.148 Uiso 1 1 calc R U .
C6 C 0.7311(4) 0.169(2) 0.1160(4) 0.0332(19) Uani 1 1 d . . .
C7 C 0.7583(4) 0.1272(19) 0.0730(4) 0.0311(19) Uani 1 1 d . . .
C8 C 0.7378(4) 0.278(2) 0.0209(4) 0.0318(19) Uani 1 1 d . . .
C9 C 0.6919(4) 0.480(2) 0.0086(4) 0.0322(18) Uani 1 1 d . . .
C10 C 0.6662(4) 0.542(2) 0.0524(5) 0.038(2) Uani 1 1 d . . .
C11 C 0.8040(4) -0.068(2) 0.0836(4) 0.036(2) Uani 1 1 d . . .
H11 H 0.8184 -0.1632 0.1187 0.044 Uiso 1 1 calc R U .
C12 C 0.6713(4) 0.625(2) -0.0425(4) 0.033(2) Uani 1 1 d . . .
H12 H 0.6415 0.7579 -0.0500 0.040 Uiso 1 1 calc R U .
O1 O 0.7464(3) 0.040(2) 0.1602(3) 0.0518(19) Uani 1 1 d . . .
O2 O 0.6301(3) 0.7312(18) 0.0459(3) 0.0509(19) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
Pb1 I1 Pb1 90.96(3) . 1_565
N1 Pb1 N1 179.8(4) . 2_655
N1 Pb1 I1 86.8(2) . .
N1 Pb1 I1 93.0(2) 2_655 .
N1 Pb1 I1 93.0(2) . 2_655
N1 Pb1 I1 86.8(2) 2_655 2_655
I1 Pb1 I1 90.97(3) . 2_655
N1 Pb1 I1 93.1(2) . 2_645
N1 Pb1 I1 87.1(2) 2_655 2_645
I1 Pb1 I1 178.076(18) . 2_645
I1 Pb1 I1 90.95(3) 2_655 2_645
N1 Pb1 I1 87.1(2) . 1_545
N1 Pb1 I1 93.1(2) 2_655 1_545
I1 Pb1 I1 90.95(3) . 1_545
I1 Pb1 I1 178.075(18) 2_655 1_545
I1 Pb1 I1 87.12(3) 2_645 1_545
C4 N1 C1 117.4(11) . .
C4 N1 Pb1 112.3(9) . .
C1 N1 Pb1 130.2(8) . .
C10 N2 C6 125.2(8) . .
C10 N2 C3 116.4(8) . .
C6 N2 C3 118.1(8) . .
N1 C1 C2 125.2(13) . .
C3 C2 C1 116.2(13) . .
C2 C3 C5 119.6(11) . .
C2 C3 N2 122.6(10) . .
C5 C3 N2 117.8(10) . .
N1 C4 C5 122.9(14) . .
C3 C5 C4 118.5(13) . .
O1 C6 N2 121.0(9) . .
O1 C6 C7 122.5(9) . .
N2 C6 C7 116.5(8) . .
C11 C7 C8 119.4(8) . .
C11 C7 C6 120.2(9) . .
C8 C7 C6 120.4(8) . .
C7 C8 C8 119.5(11) . 7_655
C7 C8 C9 121.3(8) . .
C8 C8 C9 119.2(11) 7_655 .
C12 C9 C8 121.3(8) . .
C12 C9 C10 119.1(8) . .
C8 C9 C10 119.6(9) . .
O2 C10 N2 121.0(9) . .
O2 C10 C9 122.3(10) . .
N2 C10 C9 116.7(8) . .
C7 C11 C12 121.6(9) . 7_655
C9 C12 C11 119.0(9) . 7_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Pb1 3.1455(10) .
I1 Pb1 3.2549(10) 1_565
Pb1 N1 2.724(9) .
Pb1 N1 2.724(9) 2_655
Pb1 I1 3.1456(10) 2_655
Pb1 I1 3.2549(10) 2_645
Pb1 I1 3.2549(10) 1_545
N1 C4 1.240(18) .
N1 C1 1.299(17) .
N2 C10 1.401(14) .
N2 C6 1.411(12) .
N2 C3 1.470(11) .
C1 C2 1.418(15) .
C2 C3 1.325(16) .
C3 C5 1.349(17) .
C4 C5 1.435(17) .
C6 O1 1.189(12) .
C6 C7 1.483(12) .
C7 C11 1.401(13) .
C7 C8 1.401(13) .
C8 C8 1.415(17) 7_655
C8 C9 1.422(13) .
C9 C12 1.367(14) .
C9 C10 1.486(12) .
C10 O2 1.219(12) .
C11 C12 1.403(13) 7_655
C12 C11 1.403(13) 7_655
