#------------------------------------------------------------------------------
#$Date: 2020-03-07 04:35:34 +0200 (Sat, 07 Mar 2020) $
#$Revision: 249166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240087.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_7240087
loop_
_publ_author_name
'Safin, Damir'
'Mahmoudi, Ghodrat'
'Akbari Afkhami, Farhad'
'Gupta, Arunava'
'Qu, Fengrui'
'Kose, Muhammet'
'Zubkov, Fedor Ivanovich'
'Zangrando, Ennio'
'Alkorta, Ibon'
_publ_section_title
;
 Supramolecular lead(II) architectures engineered by tetrel bonds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00102C
_journal_year                    2020
_chemical_formula_moiety         'C12 H9 N4 O Pb, Cl O4'
_chemical_formula_sum            'C12 H9 Cl N4 O5 Pb'
_chemical_formula_weight         531.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.911(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4298(16)
_cell_length_b                   9.4400(12)
_cell_length_c                   15.1770(18)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      3.54
_cell_volume                     1437.0(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_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  0.1217
_diffrn_reflns_av_unetI/netI     0.1610
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    11.959
_exptl_absorpt_correction_T_max  0.2143
_exptl_absorpt_correction_T_min  0.1605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2010'
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.947
_refine_diff_density_min         -3.284
_refine_diff_density_rms         0.401
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1745
_reflns_number_total             2626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00102c1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1437.0(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240087
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.57636(7) 0.42535(7) 0.36003(4) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.6361(16) 0.1816(13) 0.4483(9) 0.028(4) Uani 1 1 d . . . . .
N2 N 0.4342(15) 0.3547(15) 0.4545(8) 0.026(3) Uani 1 1 d . . . . .
N3 N 0.3244(17) 0.4375(14) 0.4535(10) 0.033(4) Uani 1 1 d . . . . .
N4 N 0.0191(16) 0.7702(16) 0.2725(8) 0.033(4) Uani 1 1 d . . . . .
O1 O 0.3603(12) 0.5285(13) 0.3205(7) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.7374(19) 0.098(2) 0.4450(15) 0.040(5) Uani 1 1 d . . . . .
H1 H 0.7719 0.1042 0.3948 0.049 Uiso 1 1 calc R U . . .
C2 C 0.793(2) 0.0036(19) 0.5134(13) 0.043(5) Uani 1 1 d . . . . .
H2 H 0.8635 -0.0539 0.5096 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7409(19) -0.005(2) 0.5889(11) 0.037(5) Uani 1 1 d . . . . .
H3 H 0.7787 -0.0658 0.6371 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6359(16) 0.0760(18) 0.5912(11) 0.026(4) Uani 1 1 d . . . . .
H4 H 0.5988 0.0701 0.6402 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5830(16) 0.1698(18) 0.5181(10) 0.022(4) Uani 1 1 d . U . . .
C6 C 0.4710(16) 0.2561(17) 0.5180(10) 0.021(4) Uani 1 1 d . . . . .
H6 H 0.4248 0.2433 0.5618 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2922(15) 0.5223(18) 0.3779(10) 0.019(3) Uani 1 1 d . U . . .
C8 C 0.1690(16) 0.6070(17) 0.3664(10) 0.020(4) Uani 1 1 d . U . . .
C9 C 0.088(2) 0.6068(18) 0.4271(11) 0.033(5) Uani 1 1 d . . . . .
H9 H 0.1111 0.5497 0.4790 0.039 Uiso 1 1 calc R U . . .
C10 C -0.019(2) 0.6865(18) 0.4111(12) 0.036(5) Uani 1 1 d . . . . .
H10 H -0.0696 0.6867 0.4527 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0567(17) 0.770(2) 0.3337(11) 0.031(4) Uani 1 1 d . . . . .
H11 H -0.1330 0.8260 0.3230 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1304(19) 0.6919(19) 0.2914(11) 0.033(4) Uani 1 1 d . U . . .
H12 H 0.1837 0.6958 0.2514 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4359(5) 0.2300(6) 0.7881(3) 0.0439(13) Uani 1 1 d . . . . .
O2 O 0.3605(19) 0.1624(16) 0.8427(11) 0.076(5) Uani 1 1 d . . . . .
O3 O 0.433(3) 0.387(3) 0.801(2) 0.050(9) Uani 0.61(5) 1 d D U P A .
O4 O 0.372(3) 0.228(5) 0.690(2) 0.073(11) Uani 0.61(5) 1 d D U P A .
O5 O 0.569(3) 0.192(3) 0.797(3) 0.066(10) Uani 0.61(5) 1 d D U P A .
O3A O 0.373(5) 0.347(5) 0.755(4) 0.060(16) Uani 0.39(5) 1 d D U P A 2
O4A O 0.406(6) 0.143(6) 0.711(3) 0.072(17) Uani 0.39(5) 1 d D U P A 2
O5A O 0.557(5) 0.223(6) 0.850(3) 0.082(19) Uani 0.39(5) 1 d D U P A 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 N2 64.5(4) . . ?
O1 Pb1 N4 83.9(5) . 2_545 ?
N2 Pb1 N4 98.2(5) . 2_545 ?
O1 Pb1 N1 124.0(4) . . ?
N2 Pb1 N1 63.8(5) . . ?
N4 Pb1 N1 83.3(4) 2_545 . ?
C5 N1 C1 119.3(15) . . ?
C5 N1 Pb1 112.6(11) . . ?
C1 N1 Pb1 125.1(12) . . ?
C6 N2 N3 118.7(14) . . ?
C6 N2 Pb1 121.6(11) . . ?
N3 N2 Pb1 118.5(10) . . ?
C7 N3 N2 110.7(14) . . ?
C12 N4 C11 118.7(14) . . ?
C12 N4 Pb1 129.4(12) . 2 ?
C11 N4 Pb1 111.9(12) . 2 ?
C7 O1 Pb1 118.6(10) . . ?
N1 C1 C2 122(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.4(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.9(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.5(15) . . ?
N1 C5 C6 118.2(14) . . ?
C4 C5 C6 120.3(14) . . ?
N2 C6 C5 118.6(14) . . ?
N2 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
O1 C7 N3 123.4(15) . . ?
O1 C7 C8 121.6(14) . . ?
N3 C7 C8 115.0(14) . . ?
C12 C8 C9 117.1(16) . . ?
C12 C8 C7 117.8(15) . . ?
C9 C8 C7 125.2(15) . . ?
C10 C9 C8 120.6(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.2(17) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
N4 C11 C10 119.3(16) . . ?
N4 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N4 C12 C8 123.1(17) . . ?
N4 C12 H12 118.5 . . ?
C8 C12 H12 118.5 . . ?
O3A Cl1 O5A 125(3) . . ?
O3A Cl1 O4A 102(2) . . ?
O5A Cl1 O4A 120(3) . . ?
O3A Cl1 O5 129(3) . . ?
O5A Cl1 O5 37.5(16) . . ?
O4A Cl1 O5 85(2) . . ?
O3A Cl1 O2 107(2) . . ?
O5A Cl1 O2 98(3) . . ?
O4A Cl1 O2 101(2) . . ?
O5 Cl1 O2 120.7(16) . . ?
O3A Cl1 O4 65(2) . . ?
O5A Cl1 O4 142(3) . . ?
O4A Cl1 O4 36.6(15) . . ?
O5 Cl1 O4 105.1(19) . . ?
O2 Cl1 O4 114.5(15) . . ?
O3A Cl1 O3 36.1(17) . . ?
O5A Cl1 O3 90(3) . . ?
O4A Cl1 O3 134(2) . . ?
O5 Cl1 O3 107.2(17) . . ?
O2 Cl1 O3 109.2(12) . . ?
O4 Cl1 O3 97.6(18) . . ?
O3A O3 Cl1 60(4) . . ?
O4A O4 Cl1 68(4) . . ?
O4A O4 O3A 120(5) . . ?
Cl1 O4 O3A 53(2) . . ?
O5A O5 Cl1 68(4) . . ?
O3 O3A Cl1 84(4) . . ?
O3 O3A O4 136(5) . . ?
Cl1 O3A O4 62(2) . . ?
O4 O4A Cl1 76(4) . . ?
O5 O5A Cl1 74(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.376(11) . ?
Pb1 N2 2.422(15) . ?
Pb1 N4 2.467(13) 2_545 ?
Pb1 N1 2.649(13) . ?
N1 C5 1.33(2) . ?
N1 C1 1.33(2) . ?
N2 C6 1.319(19) . ?
N2 N3 1.38(2) . ?
N3 C7 1.36(2) . ?
N4 C12 1.34(2) . ?
N4 C11 1.38(2) . ?
N4 Pb1 2.467(13) 2 ?
O1 C7 1.268(18) . ?
C1 C2 1.37(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.40(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.34(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.42(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.48(2) . ?
C8 C12 1.36(2) . ?
C8 C9 1.41(2) . ?
C9 C10 1.31(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
Cl1 O3A 1.31(4) . ?
Cl1 O5A 1.35(5) . ?
Cl1 O4A 1.39(5) . ?
Cl1 O5 1.40(3) . ?
Cl1 O2 1.439(16) . ?
Cl1 O4 1.46(3) . ?
Cl1 O3 1.50(3) . ?
O3 O3A 0.89(3) . ?
O4 O4A 0.90(3) . ?
O4 O3A 1.50(5) . ?
O5 O5A 0.89(3) . ?
