#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339228.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_4339228
loop_
_publ_author_name
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Ma, Ji-Cheng'
'Batten, Stuart R.'
_publ_section_title
;
 Organic-acid effect on the structures of a series of lead(II) complexes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6542
_journal_page_last               6555
_journal_paper_doi               10.1021/ic700613c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C26 H14 N4 O5 Pb'
_chemical_formula_sum            'C26 H16 N4 O5 Pb'
_chemical_formula_weight         671.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.74(3)
_cell_angle_beta                 90.03(3)
_cell_angle_gamma                104.59(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1464(12)
_cell_length_b                   9.902(2)
_cell_length_c                   19.151(4)
_cell_measurement_reflns_used    9083
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.31
_cell_volume                     1088.3(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotorating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0374
_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)+(0.0212P)²+2.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                3944
_reflns_number_total             4909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700613c-file003.cif
_cod_data_source_block           compound8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.3774(11) 0.5082(7) 0.2626(3) 0.0421(15) Uani 1 1 d .
H1 H 0.3584 0.5472 0.3111 0.050 Uiso 1 1 calc R
C2 C 0.2525(10) 0.5375(7) 0.2110(3) 0.0410(14) Uani 1 1 d .
H2 H 0.1548 0.5961 0.2246 0.049 Uiso 1 1 calc R
C3 C 0.2756(9) 0.4784(6) 0.1396(3) 0.0372(14) Uani 1 1 d .
H3 H 0.1944 0.4971 0.1038 0.045 Uiso 1 1 calc R
C4 C 0.4220(9) 0.3897(6) 0.1209(3) 0.0317(12) Uani 1 1 d .
C5 C 0.5472(9) 0.3683(6) 0.1766(3) 0.0298(12) Uani 1 1 d .
C6 C 0.7042(9) 0.2772(6) 0.1583(3) 0.0298(12) Uani 1 1 d .
C7 C 0.7320(9) 0.2126(6) 0.0866(3) 0.0296(12) Uani 1 1 d .
C8 C 0.8827(10) 0.1267(6) 0.0721(3) 0.0389(14) Uani 1 1 d .
H8 H 0.9040 0.0816 0.0246 0.047 Uiso 1 1 calc R
C9 C 0.9995(10) 0.1098(7) 0.1290(4) 0.0424(15) Uani 1 1 d .
H9 H 1.1007 0.0526 0.1209 0.051 Uiso 1 1 calc R
C10 C 0.9636(10) 0.1794(7) 0.1986(4) 0.0412(15) Uani 1 1 d .
H10 H 1.0446 0.1677 0.2367 0.049 Uiso 1 1 calc R
C11 C 0.4439(9) 0.3189(6) 0.0456(3) 0.0303(12) Uani 1 1 d .
C12 C 0.5977(9) 0.2322(6) 0.0277(3) 0.0300(12) Uani 1 1 d .
C13 C 0.3353(9) 0.2687(6) -0.0745(3) 0.0355(13) Uani 1 1 d .
C14 C 0.4944(9) 0.1857(6) -0.0923(3) 0.0335(13) Uani 1 1 d .
C15 C 0.1969(11) 0.2813(7) -0.1305(3) 0.0432(15) Uani 1 1 d .
H15 H 0.0915 0.3351 -0.1195 0.052 Uiso 1 1 calc R
C16 C 0.2193(11) 0.2144(8) -0.2000(4) 0.0485(16) Uani 1 1 d .
H16 H 0.1283 0.2234 -0.2364 0.058 Uiso 1 1 calc R
C17 C 0.3769(11) 0.1311(7) -0.2190(3) 0.0439(15) Uani 1 1 d .
H17 H 0.3882 0.0862 -0.2673 0.053 Uiso 1 1 calc R
C18 C 0.5132(11) 0.1165(7) -0.1660(3) 0.0426(15) Uani 1 1 d .
H18 H 0.6171 0.0618 -0.1782 0.051 Uiso 1 1 calc R
C19 C 0.3126(9) 0.1906(6) 0.3611(3) 0.0331(13) Uani 1 1 d .
C20 C 0.1113(9) 0.0986(6) 0.3871(3) 0.0324(13) Uani 1 1 d .
C21 C -0.0346(11) 0.1634(7) 0.4300(4) 0.0439(15) Uani 1 1 d .
H21 H -0.0072 0.2636 0.4437 0.053 Uiso 1 1 calc R
C22 C -0.2203(12) 0.0786(8) 0.4522(4) 0.0552(19) Uani 1 1 d .
H22 H -0.3209 0.1219 0.4799 0.066 Uiso 1 1 calc R
C23 C -0.2595(11) -0.0702(7) 0.4340(4) 0.0481(17) Uani 1 1 d .
H23 H -0.3868 -0.1266 0.4488 0.058 Uiso 1 1 calc R
C24 C -0.1092(9) -0.1346(6) 0.3939(3) 0.0327(13) Uani 1 1 d .
C25 C 0.0764(9) -0.0489(6) 0.3699(3) 0.0323(12) Uani 1 1 d .
H25 H 0.1771 -0.0919 0.3421 0.039 Uiso 1 1 calc R
C26 C -0.1478(10) -0.2950(6) 0.3768(3) 0.0360(13) Uani 1 1 d .
N1 N 0.5240(8) 0.4272(5) 0.2471(3) 0.0344(11) Uani 1 1 d .
N2 N 0.8223(8) 0.2613(5) 0.2146(3) 0.0374(11) Uani 1 1 d .
N3 N 0.3135(8) 0.3364(5) -0.0049(3) 0.0357(11) Uani 1 1 d .
N4 N 0.6245(8) 0.1664(5) -0.0406(3) 0.0355(11) Uani 1 1 d .
O1 O 0.3506(8) 0.3276(4) 0.3849(3) 0.0493(12) Uani 1 1 d .
O2 O 0.4314(7) 0.1332(5) 0.3175(3) 0.0518(12) Uani 1 1 d .
O1W O 0.7230(9) 0.4256(6) 0.5120(3) 0.0690(15) Uani 1 1 d .
O3 O -0.0252(8) -0.3535(5) 0.3345(3) 0.0540(12) Uani 1 1 d .
O4 O -0.3117(7) -0.3666(4) 0.4042(2) 0.0429(10) Uani 1 1 d .
Pb1 Pb 0.73737(4) 0.39297(3) 0.352980(13) 0.03776(8) 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'
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
N1 C1 C2 123.9(6) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.6(6) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.5(6) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 118.4(5) . .
C3 C4 C11 121.4(5) . .
C5 C4 C11 120.2(5) . .
N1 C5 C4 121.9(5) . .
N1 C5 C6 118.7(5) . .
C4 C5 C6 119.4(5) . .
N2 C6 C7 122.3(5) . .
N2 C6 C5 116.8(5) . .
C7 C6 C5 120.9(5) . .
C6 C7 C8 118.7(5) . .
C6 C7 C12 120.0(5) . .
C8 C7 C12 121.3(5) . .
C9 C8 C7 118.8(6) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C8 C9 C10 118.7(6) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
N2 C10 C9 124.4(6) . .
N2 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N3 C11 C12 121.6(5) . .
N3 C11 C4 118.0(5) . .
C12 C11 C4 120.4(5) . .
N4 C12 C11 122.4(5) . .
N4 C12 C7 118.6(5) . .
C11 C12 C7 119.0(5) . .
N3 C13 C14 121.2(5) . .
N3 C13 C15 119.4(6) . .
C14 C13 C15 119.5(6) . .
N4 C14 C13 121.6(5) . .
N4 C14 C18 118.8(5) . .
C13 C14 C18 119.6(5) . .
C16 C15 C13 119.4(6) . .
C16 C15 H15 120.3 . .
C13 C15 H15 120.3 . .
C15 C16 C17 122.1(6) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C17 C16 119.9(6) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C14 119.5(6) . .
C17 C18 H18 120.2 . .
C14 C18 H18 120.2 . .
O2 C19 O1 122.4(5) . .
O2 C19 C20 120.1(5) . .
O1 C19 C20 117.5(5) . .
C25 C20 C21 120.1(5) . .
C25 C20 C19 120.0(5) . .
C21 C20 C19 119.8(5) . .
C22 C21 C20 119.5(6) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 120.9(6) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 119.7(6) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C25 119.4(5) . .
C23 C24 C26 119.5(5) . .
C25 C24 C26 121.1(5) . .
C20 C25 C24 120.3(6) . .
C20 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
O3 C26 O4 122.7(5) . .
O3 C26 C24 119.0(5) . .
O4 C26 C24 118.3(5) . .
C1 N1 C5 117.7(5) . .
C1 N1 Pb1 117.6(4) . .
C5 N1 Pb1 124.7(4) . .
C10 N2 C6 117.2(5) . .
C10 N2 Pb1 124.8(4) . .
C6 N2 Pb1 118.0(4) . .
C11 N3 C13 117.0(5) . .
C12 N4 C14 116.2(5) . .
C19 O1 Pb1 98.2(4) . .
C19 O2 Pb1 86.3(3) . .
C26 O3 Pb1 87.7(3) . 1_445
C26 O4 Pb1 98.6(4) . 1_445
O1 Pb1 O4 80.76(14) . 1_665
O1 Pb1 N1 78.26(16) . .
O4 Pb1 N1 79.12(15) 1_665 .
O1 Pb1 O3 128.27(15) . 1_665
O4 Pb1 O3 50.95(14) 1_665 1_665
N1 Pb1 O3 75.73(15) . 1_665
O1 Pb1 O2 50.50(14) . .
O4 Pb1 O2 130.27(14) 1_665 .
N1 Pb1 O2 81.55(15) . .
O3 Pb1 O2 156.47(15) 1_665 .
O1 Pb1 N2 116.24(15) . .
O4 Pb1 N2 130.50(14) 1_665 .
N1 Pb1 N2 61.75(15) . .
O3 Pb1 N2 88.83(15) 1_665 .
O2 Pb1 N2 74.94(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.337(8) .
C1 C2 1.381(9) .
C1 H1 0.9300 .
C2 C3 1.366(8) .
C2 H2 0.9300 .
C3 C4 1.395(8) .
C3 H3 0.9300 .
C4 C5 1.405(7) .
C4 C11 1.457(8) .
C5 N1 1.351(7) .
C5 C6 1.465(8) .
C6 N2 1.363(7) .
C6 C7 1.390(8) .
C7 C8 1.391(8) .
C7 C12 1.478(7) .
C8 C9 1.373(8) .
C8 H8 0.9300 .
C9 C10 1.382(9) .
C9 H9 0.9300 .
C10 N2 1.317(8) .
C10 H10 0.9300 .
C11 N3 1.327(7) .
C11 C12 1.417(8) .
C12 N4 1.334(7) .
C13 N3 1.355(7) .
C13 C14 1.417(8) .
C13 C15 1.418(8) .
C14 N4 1.353(7) .
C14 C18 1.422(8) .
C15 C16 1.351(9) .
C15 H15 0.9300 .
C16 C17 1.415(9) .
C16 H16 0.9300 .
C17 C18 1.374(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O2 1.234(7) .
C19 O1 1.276(7) .
C19 C20 1.508(8) .
C20 C25 1.373(8) .
C20 C21 1.383(9) .
C21 C22 1.375(9) .
C21 H21 0.9300 .
C22 C23 1.382(9) .
C22 H22 0.9300 .
C23 C24 1.378(8) .
C23 H23 0.9300 .
C24 C25 1.394(7) .
C24 C26 1.494(8) .
C25 H25 0.9300 .
C26 O3 1.241(7) .
C26 O4 1.274(7) .
N1 Pb1 2.553(5) .
N2 Pb1 2.753(5) .
O1 Pb1 2.423(4) .
O2 Pb1 2.700(4) .
O3 Pb1 2.676(4) 1_445
O4 Pb1 2.428(4) 1_445
Pb1 O4 2.428(4) 1_665
Pb1 O3 2.676(4) 1_665
