#------------------------------------------------------------------------------
#$Date: 2016-08-05 09:33:35 +0300 (Fri, 05 Aug 2016) $
#$Revision: 185014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/05/2020527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020527
loop_
_publ_author_name
'Schwade, Vânia Denise'
'Faoro, Eliandro'
'Schulz Lang, Ernesto'
_publ_section_title
;
 Intermolecular Pb···N interactions in lead(II)
 dimers producing a supramolecular two-dimensional metal--organic
 compound:
 bis[μ₂-N'-(2-oxidobenzylidene)benzohydrazidato-κ⁴O:O,N',O']dilead(II)
;
_journal_coeditor_code           LG3189
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              525
_journal_page_last               529
_journal_paper_doi               10.1107/S2053229616008755
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Pb2 (C14 H10 N2 O2)2]'
_chemical_formula_moiety         'C28 H20 N4 O4 Pb2'
_chemical_formula_sum            'C28 H20 N4 O4 Pb2'
_chemical_formula_weight         890.86
_chemical_name_systematic
Bis[μ₂-N'-(2-oxidobenzylidene)benzohydrazidato-κ⁴O:O,N',O']dilead(II)
_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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.213(3)
_cell_angle_beta                 101.395(3)
_cell_angle_gamma                95.781(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3754(7)
_cell_length_b                   12.6354(10)
_cell_length_c                   13.6686(11)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.79
_cell_volume                     1287.99(19)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.528
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.097
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0126P)²+0.6635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                5551
_reflns_number_total             6413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lg3189sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020527.cif.'
_cod_original_cell_volume        1287.99(18)
_cod_database_code               2020527
_cod_database_fobs_code          2020527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Pb Pb1A 0.30861(2) 0.58062(2) 0.50254(2) 0.03340(3) Uani d 1
O O1A 0.5022(2) 0.50480(18) 0.60080(15) 0.0384(5) Uani d 1
O O2A 0.1000(2) 0.47024(18) 0.34376(16) 0.0406(5) Uani d 1
N N1A 0.1560(3) 0.41253(18) 0.51006(17) 0.0296(5) Uani d 1
N N2A 0.0066(3) 0.35826(19) 0.42986(18) 0.0323(5) Uani d 1
C C1A 0.4796(3) 0.4751(2) 0.6818(2) 0.0314(6) Uani d 1
C C2A 0.6111(3) 0.5049(3) 0.7748(2) 0.0392(6) Uani d 1
H H2A 0.7123 0.5476 0.7805 0.047 Uiso calc 1
C C3A 0.5922(4) 0.4717(3) 0.8576(2) 0.0413(7) Uani d 1
H H3A 0.6809 0.493 0.9187 0.05 Uiso calc 1
C C4A 0.4447(4) 0.4077(3) 0.8520(2) 0.0432(7) Uani d 1
H H4A 0.434 0.3845 0.9077 0.052 Uiso calc 1
C C5A 0.3139(4) 0.3787(2) 0.7625(2) 0.0379(6) Uani d 1
H H5A 0.2141 0.3357 0.7583 0.046 Uiso calc 1
C C6A 0.3264(3) 0.4123(2) 0.6768(2) 0.0293(5) Uani d 1
C C7A 0.1797(3) 0.3771(2) 0.5874(2) 0.0304(5) Uani d 1
H H7A 0.0935 0.3234 0.5857 0.037 Uiso calc 1
C C8A -0.0028(3) 0.3905(2) 0.3481(2) 0.0332(6) Uani d 1
C C9A -0.1453(3) 0.3260(3) 0.2512(2) 0.0377(6) Uani d 1
C C10A -0.2442(4) 0.2256(3) 0.2388(3) 0.0591(9) Uani d 1
H H10A -0.2231 0.1967 0.2923 0.071 Uiso calc 1
C C11A -0.3751(5) 0.1674(4) 0.1466(3) 0.0792(14) Uani d 1
H H11A -0.442 0.0998 0.1386 0.095 Uiso calc 1
C C12A -0.4059(5) 0.2095(4) 0.0675(3) 0.0773(14) Uani d 1
H H12A -0.4945 0.1706 0.006 0.093 Uiso calc 1
C C13A -0.3079(5) 0.3078(4) 0.0780(3) 0.0688(12) Uani d 1
H H13A -0.3292 0.3351 0.0233 0.083 Uiso calc 1
C C14A -0.1769(4) 0.3674(3) 0.1692(2) 0.0494(8) Uani d 1
H H14A -0.1103 0.4346 0.1761 0.059 Uiso calc 1
Pb Pb1B 0.77237(2) -0.08040(2) 0.47237(2) 0.03558(3) Uani d 1
O O1B 1.0121(2) 0.04723(18) 0.60986(16) 0.0397(5) Uani d 1
O O2B 0.5972(3) -0.04032(18) 0.34333(16) 0.0446(5) Uani d 1
N N1B 0.7023(3) 0.11001(19) 0.54610(18) 0.0324(5) Uani d 1
N N2B 0.5687(3) 0.12917(19) 0.47991(18) 0.0348(5) Uani d 1
C C1B 1.0122(3) 0.1219(2) 0.7105(2) 0.0335(6) Uani d 1
C C2B 1.1355(4) 0.1321(3) 0.8009(3) 0.0443(7) Uani d 1
H H2B 1.2136 0.0842 0.7912 0.053 Uiso calc 1
C C3B 1.1424(4) 0.2125(3) 0.9044(3) 0.0510(8) Uani d 1
H H3B 1.2247 0.2173 0.9636 0.061 Uiso calc 1
C C4B 1.0303(4) 0.2852(3) 0.9216(3) 0.0557(9) Uani d 1
H H4B 1.0373 0.3399 0.9915 0.067 Uiso calc 1
C C5B 0.9073(4) 0.2761(3) 0.8341(3) 0.0479(8) Uani d 1
H H5B 0.8316 0.3257 0.8456 0.057 Uiso calc 1
C C6B 0.8931(3) 0.1938(2) 0.7277(2) 0.0340(6) Uani d 1
C C7B 0.7554(3) 0.1906(2) 0.6429(2) 0.0357(6) Uani d 1
H H7B 0.7004 0.253 0.6604 0.043 Uiso calc 1
C C8B 0.5305(3) 0.0489(2) 0.3789(2) 0.0324(6) Uani d 1
C C9B 0.3971(3) 0.0648(2) 0.2984(2) 0.0322(6) Uani d 1
C C10B 0.3363(4) 0.1673(3) 0.3229(2) 0.0408(7) Uani d 1
H H10B 0.3732 0.2265 0.3928 0.049 Uiso calc 1
C C11B 0.2207(4) 0.1814(3) 0.2435(3) 0.0563(9) Uani d 1
H H11B 0.1825 0.2511 0.2593 0.068 Uiso calc 1
C C12B 0.1623(4) 0.0921(3) 0.1410(3) 0.0601(9) Uani d 1
H H12B 0.0847 0.1018 0.0877 0.072 Uiso calc 1
C C13B 0.2180(4) -0.0109(3) 0.1170(3) 0.0529(8) Uani d 1
H H13B 0.1759 -0.0713 0.0481 0.063 Uiso calc 1
C C14B 0.3359(4) -0.0256(3) 0.1942(2) 0.0423(7) Uani d 1
H H14B 0.3746 -0.0951 0.1771 0.051 Uiso calc 1
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 0 '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 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2A Pb1A O1A . 2_666 85.92(7)
O2A Pb1A O1A . . 125.74(7)
O1A Pb1A O1A 2_666 . 68.58(7)
O2A Pb1A N1A . . 66.78(7)
O1A Pb1A N1A 2_666 . 101.56(7)
O1A Pb1A N1A . . 72.48(7)
C1A O1A Pb1A . 2_666 119.29(16)
C1A O1A Pb1A . . 125.62(16)
Pb1A O1A Pb1A 2_666 . 111.42(7)
C8A O2A Pb1A . . 116.58(16)
C7A N1A N2A . . 114.7(2)
C7A N1A Pb1A . . 128.26(17)
N2A N1A Pb1A . . 116.06(15)
C8A N2A N1A . . 111.5(2)
O1A C1A C2A . . 119.9(2)
O1A C1A C6A . . 122.0(2)
C2A C1A C6A . . 118.1(2)
C3A C2A C1A . . 120.9(3)
C3A C2A H2A . . 119.6
C1A C2A H2A . . 119.6
C2A C3A C4A . . 121.4(3)
C2A C3A H3A . . 119.3
C4A C3A H3A . . 119.3
C5A C4A C3A . . 118.7(3)
C5A C4A H4A . . 120.6
C3A C4A H4A . . 120.6
C4A C5A C6A . . 121.9(3)
C4A C5A H5A . . 119
C6A C5A H5A . . 119
C5A C6A C1A . . 119.0(2)
C5A C6A C7A . . 116.7(2)
C1A C6A C7A . . 124.3(2)
N1A C7A C6A . . 126.7(2)
N1A C7A H7A . . 116.7
C6A C7A H7A . . 116.7
O2A C8A N2A . . 126.4(2)
O2A C8A C9A . . 117.6(2)
N2A C8A C9A . . 116.0(2)
C10A C9A C14A . . 119.3(3)
C10A C9A C8A . . 122.0(3)
C14A C9A C8A . . 118.7(3)
C9A C10A C11A . . 120.2(4)
C9A C10A H10A . . 119.9
C11A C10A H10A . . 119.9
C12A C11A C10A . . 120.0(4)
C12A C11A H11A . . 120
C10A C11A H11A . . 120
C13A C12A C11A . . 120.4(3)
C13A C12A H12A . . 119.8
C11A C12A H12A . . 119.8
C12A C13A C14A . . 120.6(4)
C12A C13A H13A . . 119.7
C14A C13A H13A . . 119.7
C13A C14A C9A . . 119.5(4)
C13A C14A H14A . . 120.3
C9A C14A H14A . . 120.3
O2B Pb1B O1B . 2_756 86.73(7)
O2B Pb1B O1B . . 127.32(7)
O1B Pb1B O1B 2_756 . 69.80(8)
O2B Pb1B N1B . . 66.89(7)
O1B Pb1B N1B 2_756 . 102.25(7)
O1B Pb1B N1B . . 72.92(7)
C1B O1B Pb1B . 2_756 120.53(16)
C1B O1B Pb1B . . 125.45(16)
Pb1B O1B Pb1B 2_756 . 110.20(8)
C8B O2B Pb1B . . 116.82(17)
C7B N1B N2B . . 114.6(2)
C7B N1B Pb1B . . 129.00(18)
N2B N1B Pb1B . . 115.69(15)
C8B N2B N1B . . 111.4(2)
O1B C1B C2B . . 119.9(3)
O1B C1B C6B . . 121.5(2)
C2B C1B C6B . . 118.6(3)
C3B C2B C1B . . 120.7(3)
C3B C2B H2B . . 119.6
C1B C2B H2B . . 119.6
C4B C3B C2B . . 121.2(3)
C4B C3B H3B . . 119.4
C2B C3B H3B . . 119.4
C3B C4B C5B . . 119.1(3)
C3B C4B H4B . . 120.5
C5B C4B H4B . . 120.5
C4B C5B C6B . . 121.7(3)
C4B C5B H5B . . 119.1
C6B C5B H5B . . 119.1
C5B C6B C1B . . 118.7(3)
C5B C6B C7B . . 116.5(3)
C1B C6B C7B . . 124.9(2)
N1B C7B C6B . . 126.2(3)
N1B C7B H7B . . 116.9
C6B C7B H7B . . 116.9
O2B C8B N2B . . 126.5(2)
O2B C8B C9B . . 117.1(2)
N2B C8B C9B . . 116.4(2)
C10B C9B C14B . . 119.4(3)
C10B C9B C8B . . 121.9(2)
C14B C9B C8B . . 118.6(2)
C11B C10B C9B . . 120.0(3)
C11B C10B H10B . . 120
C9B C10B H10B . . 120
C12B C11B C10B . . 120.0(3)
C12B C11B H11B . . 120
C10B C11B H11B . . 120
C13B C12B C11B . . 120.4(3)
C13B C12B H12B . . 119.8
C11B C12B H12B . . 119.8
C12B C13B C14B . . 120.5(3)
C12B C13B H13B . . 119.8
C14B C13B H13B . . 119.8
C13B C14B C9B . . 119.6(3)
C13B C14B H14B . . 120.2
C9B C14B H14B . . 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1A O2A . 2.330(2) y
Pb1A O1A 2_666 2.3974(19) y
Pb1A O1A . 2.4032(18) y
Pb1A N1A . 2.413(2) y
Pb1A N2A 2_566 3.042(3) y
O1A C1A . 1.336(3) ?
O1A Pb1A 2_666 2.3973(19) ?
O2A C8A . 1.284(3) ?
N1A C7A . 1.285(3) ?
N1A N2A . 1.398(3) ?
N2A C8A . 1.319(3) ?
C1A C2A . 1.404(4) ?
C1A C6A . 1.414(4) ?
C2A C3A . 1.379(4) ?
C2A H2A . 0.93 ?
C3A C4A . 1.379(4) ?
C3A H3A . 0.93 ?
C4A C5A . 1.372(4) ?
C4A H4A . 0.93 ?
C5A C6A . 1.406(4) ?
C5A H5A . 0.93 ?
C6A C7A . 1.444(4) ?
C7A H7A . 0.93 ?
C8A C9A . 1.486(4) ?
C9A C10A . 1.376(5) ?
C9A C14A . 1.397(4) ?
C10A C11A . 1.386(5) ?
C10A H10A . 0.93 ?
C11A C12A . 1.368(6) ?
C11A H11A . 0.93 ?
C12A C13A . 1.360(6) ?
C12A H12A . 0.93 ?
C13A C14A . 1.381(5) ?
C13A H13A . 0.93 ?
C14A H14A . 0.93 ?
Pb1B O2B . 2.307(2) y
Pb1B O1B 2_756 2.3881(19) y
Pb1B O1B . 2.3935(19) y
Pb1B N1B . 2.415(2) y
Pb1B N2B 2_656 3.107(3) y
O1B C1B . 1.342(3) ?
O1B Pb1B 2_756 2.3881(19) ?
O2B C8B . 1.281(3) ?
N1B C7B . 1.282(3) ?
N1B N2B . 1.396(3) ?
N2B C8B . 1.318(3) ?
C1B C2B . 1.400(4) ?
C1B C6B . 1.411(4) ?
C2B C3B . 1.380(4) ?
C2B H2B . 0.93 ?
C3B C4B . 1.371(5) ?
C3B H3B . 0.93 ?
C4B C5B . 1.375(4) ?
C4B H4B . 0.93 ?
C5B C6B . 1.405(4) ?
C5B H5B . 0.93 ?
C6B C7B . 1.450(4) ?
C7B H7B . 0.93 ?
C8B C9B . 1.492(4) ?
C9B C10B . 1.386(4) ?
C9B C14B . 1.400(4) ?
C10B C11B . 1.383(4) ?
C10B H10B . 0.93 ?
C11B C12B . 1.378(5) ?
C11B H11B . 0.93 ?
C12B C13B . 1.371(5) ?
C12B H12B . 0.93 ?
C13B C14B . 1.377(4) ?
C13B H13B . 0.93 ?
C14B H14B . 0.93 ?
