#------------------------------------------------------------------------------
#$Date: 2016-08-06 03:57:24 +0300 (Sat, 06 Aug 2016) $
#$Revision: 185045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/61/7226168.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_7226168
loop_
_publ_author_name
'Mahmoudi, Ghodrat'
'Bauzá, Antonio'
'Frontera, Antonio'
'Garczarek, Piotr'
'Stilinović, Vladimir'
'Kirillov, Alexander M.'
'Kennedy, Alan'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Metal--organic and supramolecular lead(ii) networks assembled from
 isomeric nicotinoylhydrazone blocks: the effects of ligand geometry and
 counter-ion on topology and supramolecular assembly
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5375
_journal_paper_doi               10.1039/C6CE00900J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C13 H12 Cl2 N4 O Pb'
_chemical_formula_sum            'C13 H12 Cl2 N4 O Pb'
_chemical_formula_weight         518.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-19 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.161(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4863(14)
_cell_length_b                   14.790(2)
_cell_length_c                   10.8544(15)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.50
_cell_volume                     1511.0(4)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26047
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    11.522
_exptl_absorpt_correction_T_max  0.3074
_exptl_absorpt_correction_T_min  0.2163
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0177P)²+1.0606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                3567
_reflns_number_total             3940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00900j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7226168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pb1 Pb 0.742187(9) 0.768755(6) 0.557266(9) 0.01168(4) Uani 1 1 d .
Cl1 Cl 1.04286(7) 0.75470(4) 0.61876(7) 0.01659(13) Uani 1 1 d .
Cl2 Cl 0.68986(7) 0.80948(5) 0.29652(7) 0.01981(13) Uani 1 1 d .
O1 O 0.5127(2) 0.85923(13) 0.5037(2) 0.0228(4) Uani 1 1 d .
N1 N 0.7206(2) 0.59763(15) 0.4813(2) 0.0136(4) Uani 1 1 d .
N2 N 0.4808(2) 0.69216(15) 0.4074(2) 0.0135(4) Uani 1 1 d .
N3 N 0.3648(2) 0.74840(15) 0.3728(2) 0.0141(4) Uani 1 1 d .
H3N H 0.2775 0.7368 0.3046 0.017 Uiso 1 1 d R
N4 N 0.1882(2) 1.04615(15) 0.3777(2) 0.0161(5) Uani 1 1 d .
C1 C 0.8388(3) 0.54732(19) 0.5295(3) 0.0169(5) Uani 1 1 d .
H1 H 0.9270 0.5762 0.5833 0.020 Uiso 1 1 calc R
C2 C 0.8394(3) 0.45519(19) 0.5049(3) 0.0192(6) Uani 1 1 d .
H2 H 0.9254 0.4217 0.5424 0.023 Uiso 1 1 calc R
C3 C 0.7115(3) 0.41371(19) 0.4247(3) 0.0171(5) Uani 1 1 d .
H3 H 0.7082 0.3509 0.4053 0.021 Uiso 1 1 calc R
C4 C 0.5873(3) 0.46495(18) 0.3726(3) 0.0166(5) Uani 1 1 d .
H4 H 0.4983 0.4376 0.3166 0.020 Uiso 1 1 calc R
C5 C 0.5953(3) 0.55641(18) 0.4035(3) 0.0133(5) Uani 1 1 d .
C6 C 0.4636(3) 0.61282(17) 0.3545(3) 0.0121(5) Uani 1 1 d .
C7 C 0.3268(3) 0.57224(19) 0.2532(3) 0.0178(5) Uani 1 1 d .
H7A H 0.2943 0.5273 0.2995 0.027 Uiso 1 1 calc R
H7B H 0.3413 0.5430 0.1795 0.027 Uiso 1 1 calc R
H7C H 0.2550 0.6199 0.2145 0.027 Uiso 1 1 calc R
C8 C 0.3916(3) 0.83230(18) 0.4295(3) 0.0144(5) Uani 1 1 d .
C9 C 0.2670(3) 0.89173(18) 0.4005(3) 0.0131(5) Uani 1 1 d .
C10 C 0.1382(3) 0.86133(18) 0.3927(3) 0.0140(5) Uani 1 1 d .
H10 H 0.1213 0.7986 0.3975 0.017 Uiso 1 1 calc R
C11 C 0.0354(3) 0.92465(18) 0.3777(3) 0.0162(5) Uani 1 1 d .
H11 H -0.0537 0.9062 0.3723 0.019 Uiso 1 1 calc R
C12 C 0.0643(3) 1.01542(19) 0.3706(3) 0.0172(5) Uani 1 1 d .
H12 H -0.0072 1.0583 0.3602 0.021 Uiso 1 1 calc R
C13 C 0.2870(3) 0.98433(18) 0.3923(3) 0.0154(5) Uani 1 1 d .
H13 H 0.3752 1.0045 0.3974 0.018 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'
Cl Cl 0.1484 0.1585 '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
O1 Pb1 N1 118.87(6)
O1 Pb1 Cl2 84.83(5)
N1 Pb1 Cl2 86.36(5)
O1 Pb1 N2 59.49(6)
N1 Pb1 N2 59.53(7)
Cl2 Pb1 N2 77.44(5)
O1 Pb1 Cl1 152.85(5)
N1 Pb1 Cl1 86.47(5)
Cl2 Pb1 Cl1 87.45(2)
N2 Pb1 Cl1 143.18(5)
C8 O1 Pb1 124.66(18)
C1 N1 C5 118.1(2)
C1 N1 Pb1 118.28(17)
C5 N1 Pb1 123.52(17)
C6 N2 N3 119.6(2)
C6 N2 Pb1 123.40(17)
N3 N2 Pb1 116.29(15)
C8 N3 N2 116.4(2)
C8 N3 H3N 118.5
N2 N3 H3N 124.1
C13 N4 C12 117.0(2)
N1 C1 C2 123.5(3)
N1 C1 H1 118.3
C2 C1 H1 118.3
C3 C2 C1 118.2(3)
C3 C2 H2 120.9
C1 C2 H2 120.9
C2 C3 C4 119.3(3)
C2 C3 H3 120.4
C4 C3 H3 120.4
C5 C4 C3 119.1(3)
C5 C4 H4 120.5
C3 C4 H4 120.5
N1 C5 C4 121.9(2)
N1 C5 C6 117.4(2)
C4 C5 C6 120.6(2)
N2 C6 C7 126.6(2)
N2 C6 C5 115.1(2)
C7 C6 C5 118.3(2)
C6 C7 H7A 109.5
C6 C7 H7B 109.5
H7A C7 H7B 109.5
C6 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
O1 C8 N3 122.6(2)
O1 C8 C9 120.2(2)
N3 C8 C9 117.2(2)
C10 C9 C13 118.9(2)
C10 C9 C8 124.1(2)
C13 C9 C8 116.8(2)
C11 C10 C9 118.3(2)
C11 C10 H10 120.8
C9 C10 H10 120.8
C10 C11 C12 119.0(2)
C10 C11 H11 120.5
C12 C11 H11 120.5
N4 C12 C11 123.6(3)
N4 C12 H12 118.2
C11 C12 H12 118.2
N4 C13 C9 123.2(2)
N4 C13 H13 118.4
C9 C13 H13 118.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pb1 O1 2.5857(19)
Pb1 N1 2.641(2)
Pb1 Cl2 2.7027(8)
Pb1 N2 2.740(2)
Pb1 Cl1 2.9282(8)
O1 C8 1.232(3)
N1 C1 1.338(3)
N1 C5 1.354(3)
N2 C6 1.284(3)
N2 N3 1.383(3)
N3 C8 1.358(3)
N3 H3N 0.9042
N4 C13 1.338(3)
N4 C12 1.346(3)
C1 C2 1.389(4)
C1 H1 0.9500
C2 C3 1.379(4)
C2 H2 0.9500
C3 C4 1.394(4)
C3 H3 0.9500
C4 C5 1.387(4)
C4 H4 0.9500
C5 C6 1.497(3)
C6 C7 1.495(3)
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
C8 C9 1.489(4)
C9 C10 1.390(3)
C9 C13 1.394(4)
C10 C11 1.382(4)
C10 H10 0.9500
C11 C12 1.386(4)
C11 H11 0.9500
C12 H12 0.9500
C13 H13 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N Cl1 0.90 2.40 3.285(2) 166 4_475
