#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:49:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179938 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/33/7023331.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_7023331
loop_
_publ_author_name
'Gong, Yun'
'Hao, Zhi'
'Sun, Jun Liang'
'Shi, Hui-Fang'
'Jiang, Peng-Gang'
'Lin, Jian-Hua'
_publ_section_title
;
 Metal(II) complexes based on 1,4-bis(3-pyridylaminomethyl)benzene:
 structures, photoluminescence and photocatalytic properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13241
_journal_page_last               13250
_journal_paper_doi               10.1039/c3dt51188j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C26 H22 N4 O4 Pb'
_chemical_formula_weight         661.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 98.9210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2970(6)
_cell_length_b                   15.7569(16)
_cell_length_c                   10.1351(11)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.7105
_cell_measurement_theta_min      2.4080
_cell_volume                     1151.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6112
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    7.370
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0263
_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)+(0.0227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1853
_reflns_number_total             2116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51188j.txt
_cod_data_source_block           111214g
_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      P2(1)/m
_cod_database_code               7023331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 0.84126(3) 0.2500 0.49387(2) 0.03485(10) Uani 1 2 d S
N1 N 0.6648(5) -0.0846(3) 0.7130(5) 0.0527(11) Uani 1 1 d .
H1 H 0.6474 -0.1385 0.7081 0.063 Uiso 1 1 calc R
N2 N 0.7834(5) 0.0860(3) 0.4973(4) 0.0410(10) Uani 1 1 d .
O1 O 0.5800(6) 0.2500 0.6065(4) 0.0393(11) Uani 1 2 d S
O2 O 0.8375(6) 0.2500 0.7507(5) 0.0586(15) Uani 1 2 d S
O3 O 0.5798(6) 0.2500 1.3129(4) 0.0383(11) Uani 1 2 d S
O4 O 0.8367(6) 0.2500 1.2252(4) 0.0526(14) Uani 1 2 d S
C1 C 0.6653(9) 0.2500 0.7235(6) 0.0314(14) Uani 1 2 d S
C2 C 0.6649(9) 0.2500 1.2130(6) 0.0322(14) Uani 1 2 d S
C3 C 0.5559(8) 0.2500 0.8378(6) 0.0301(14) Uani 1 2 d S
C4 C 0.6472(8) 0.2500 0.9675(6) 0.0290(14) Uani 1 2 d S
H4 H 0.7762 0.2500 0.9821 0.035 Uiso 1 2 calc SR
C5 C 0.5550(8) 0.2500 1.0765(6) 0.0304(14) Uani 1 2 d S
C6 C 0.3621(8) 0.2500 1.0528(7) 0.0371(15) Uani 1 2 d S
H6 H 0.2965 0.2500 1.1245 0.044 Uiso 1 2 calc SR
C7 C 0.2676(9) 0.2500 0.9247(7) 0.0450(18) Uani 1 2 d S
H7 H 0.1386 0.2500 0.9103 0.054 Uiso 1 2 calc SR
C8 C 0.3632(9) 0.2500 0.8167(6) 0.0382(16) Uani 1 2 d S
H8 H 0.2983 0.2500 0.7301 0.046 Uiso 1 2 calc SR
C9 C 0.6479(6) -0.0423(3) 0.8358(5) 0.0489(13) Uani 1 1 d .
H9A H 0.5787 -0.0785 0.8879 0.059 Uiso 1 1 calc R
H9B H 0.5774 0.0095 0.8157 0.059 Uiso 1 1 calc R
C10 C 0.8316(6) -0.0206(3) 0.9188(5) 0.0373(11) Uani 1 1 d .
C11 C 0.8483(6) 0.0498(3) 1.0011(5) 0.0459(13) Uani 1 1 d .
H11 H 0.7454 0.0844 1.0025 0.055 Uiso 1 1 calc R
C12 C 0.9874(7) -0.0704(3) 0.9190(5) 0.0476(13) Uani 1 1 d .
H12 H 0.9813 -0.1183 0.8648 0.057 Uiso 1 1 calc R
C13 C 0.7445(6) 0.0439(3) 0.6035(5) 0.0421(12) Uani 1 1 d .
H13 H 0.7421 0.0739 0.6822 0.050 Uiso 1 1 calc R
C14 C 0.7075(6) -0.0426(3) 0.6025(5) 0.0404(12) Uani 1 1 d .
C15 C 0.7140(6) -0.0856(3) 0.4837(6) 0.0486(13) Uani 1 1 d .
H15 H 0.6881 -0.1434 0.4776 0.058 Uiso 1 1 calc R
C16 C 0.7584(7) -0.0428(4) 0.3761(6) 0.0545(15) Uani 1 1 d .
H16 H 0.7669 -0.0715 0.2971 0.065 Uiso 1 1 calc R
C17 C 0.7906(7) 0.0435(4) 0.3858(5) 0.0511(14) Uani 1 1 d .
H17 H 0.8183 0.0726 0.3115 0.061 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'
O O 0.0106 0.0060 '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
O1 Pb1 O3 76.57(14) . 1_554
O1 Pb1 O2 52.07(14) . .
O3 Pb1 O2 128.64(14) 1_554 .
O1 Pb1 N2 81.39(8) . 4_565
O3 Pb1 N2 84.31(8) 1_554 4_565
O2 Pb1 N2 87.72(9) . 4_565
O1 Pb1 N2 81.39(9) . .
O3 Pb1 N2 84.31(8) 1_554 .
O2 Pb1 N2 87.72(9) . .
N2 Pb1 N2 161.16(16) 4_565 .
O1 Pb1 O4 126.65(14) . 1_554
O3 Pb1 O4 50.07(13) 1_554 1_554
O2 Pb1 O4 178.71(13) . 1_554
N2 Pb1 O4 92.07(9) 4_565 1_554
N2 Pb1 O4 92.07(9) . 1_554
C14 N1 C9 123.0(4) . .
C14 N1 H1 118.5 . .
C9 N1 H1 118.5 . .
C17 N2 C13 118.7(5) . .
C17 N2 Pb1 117.5(3) . .
C13 N2 Pb1 123.8(3) . .
C1 O1 Pb1 97.9(4) . .
C1 O2 Pb1 86.9(4) . .
C2 O3 Pb1 100.3(4) . 1_556
C2 O4 Pb1 87.4(4) . 1_556
O2 C1 O1 123.1(6) . .
O2 C1 C3 117.9(5) . .
O1 C1 C3 119.0(5) . .
O4 C2 O3 122.3(6) . .
O4 C2 C5 118.9(6) . .
O3 C2 C5 118.8(5) . .
C4 C3 C8 118.4(6) . .
C4 C3 C1 119.9(5) . .
C8 C3 C1 121.7(5) . .
C3 C4 C5 122.7(5) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C4 C5 C6 117.9(6) . .
C4 C5 C2 119.0(5) . .
C6 C5 C2 123.1(6) . .
C7 C6 C5 120.7(6) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 120.4(6) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 119.9(6) . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
N1 C9 C10 113.7(4) . .
N1 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
N1 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C12 C10 C11 117.4(4) . .
C12 C10 C9 122.1(4) . .
C11 C10 C9 120.5(4) . .
C12 C11 C10 122.1(5) 3_757 .
C12 C11 H11 118.9 3_757 .
C10 C11 H11 118.9 . .
C11 C12 C10 120.5(5) 3_757 .
C11 C12 H12 119.7 3_757 .
C10 C12 H12 119.7 . .
N2 C13 C14 123.2(5) . .
N2 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
N1 C14 C15 120.9(5) . .
N1 C14 C13 122.2(5) . .
C15 C14 C13 116.9(5) . .
C16 C15 C14 119.8(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 119.3(5) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
N2 C17 C16 122.1(5) . .
N2 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.369(4) .
Pb1 O3 2.433(4) 1_554
Pb1 O2 2.607(5) .
Pb1 N2 2.620(4) 4_565
Pb1 N2 2.620(4) .
Pb1 O4 2.718(4) 1_554
N1 C14 1.377(6) .
N1 C9 1.433(6) .
N1 H1 0.8600 .
N2 C17 1.322(6) .
N2 C13 1.332(6) .
O1 C1 1.251(7) .
O2 C1 1.244(7) .
O3 C2 1.267(7) .
O3 Pb1 2.433(4) 1_556
O4 C2 1.240(7) .
O4 Pb1 2.718(4) 1_556
C1 C3 1.505(8) .
C2 C5 1.487(8) .
C3 C4 1.378(8) .
C3 C8 1.390(8) .
C4 C5 1.380(8) .
C4 H4 0.9300 .
C5 C6 1.390(8) .
C6 C7 1.373(9) .
C6 H6 0.9300 .
C7 C8 1.387(9) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.507(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.382(6) .
C10 C11 1.382(7) .
C11 C12 1.377(6) 3_757
C11 H11 0.9300 .
C12 C11 1.377(6) 3_757
C12 H12 0.9300 .
C13 C14 1.390(6) .
C13 H13 0.9300 .
C14 C15 1.389(7) .
C15 C16 1.363(7) .
C15 H15 0.9300 .
C16 C17 1.381(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
