#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:37:56 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704097.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_7704097
loop_
_publ_author_name
'Zhao, Xue-Yan'
'Liang, Bing'
'Xiong, Ke-Cai'
'Shi, Yu-Wen'
'Yang, Si-Lei'
'Wei, Ting-Yu'
'Zhang, Hui'
'Zhang, Qing-Fu'
'Gai, Yan-Li'
_publ_section_title
;
 Two novel lead-based coordination polymers for luminescence sensing of
 anions, cations and small organic molecules.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5695
_journal_page_last               5702
_journal_paper_doi               10.1039/d0dt00533a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C15 H9 N O6 Pb'
_chemical_formula_sum            'C15 H9 N O6 Pb'
_chemical_formula_weight         506.42
_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-2018/3
_audit_update_record
;
2020-03-25 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6015(13)
_cell_length_b                   7.4542(8)
_cell_length_c                   15.1789(16)
_cell_measurement_reflns_used    6034
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.37
_cell_volume                     1392.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9733
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         3.195
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.148
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Sheldrick, G.M. (2008) SADABS, Version 2008/1. Bruker AXS Inc., Madison.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+2.1290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2973
_reflns_number_total             3269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00533a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704097--7704098.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704097
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.151
_shelx_estimated_absorpt_t_max   0.195
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 0.13504(2) 0.49240(2) 0.25442(2) 0.02576(6) Uani 1 1 d . . . . .
O1 O 0.3319(2) 0.5630(4) 0.3574(2) 0.0435(7) Uani 1 1 d . . . . .
O2 O 0.3312(2) 0.2656(3) 0.3443(2) 0.0439(6) Uani 1 1 d . . . . .
O3 O 0.5090(2) 0.8619(3) 0.38470(16) 0.0338(5) Uani 1 1 d . . . . .
O4 O 0.4877(3) 0.7279(4) 0.25152(18) 0.0475(7) Uani 1 1 d . . . . .
O5 O 0.9748(2) -0.3254(4) 0.25899(17) 0.0430(6) Uani 1 1 d . . . . .
O6 O 1.0776(2) -0.3945(4) 0.39030(18) 0.0459(7) Uani 1 1 d . . . . .
N1 N 0.6579(2) 0.2561(3) 0.46559(17) 0.0223(5) Uani 1 1 d . . . . .
C1 C 0.3781(3) 0.4147(5) 0.3620(2) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.5001(2) 0.4136(4) 0.3929(2) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.5650(3) 0.5608(4) 0.3812(2) 0.0242(6) Uani 1 1 d . . . . .
C4 C 0.5160(3) 0.7312(4) 0.3353(2) 0.0293(7) Uani 1 1 d . . . . .
C5 C 0.6760(3) 0.5487(4) 0.4117(2) 0.0294(7) Uani 1 1 d . . . . .
H5 H 0.719961 0.644430 0.403053 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7221(3) 0.3968(4) 0.4547(2) 0.0281(7) Uani 1 1 d . . . . .
H6 H 0.796904 0.390341 0.476300 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5512(2) 0.2632(4) 0.4355(2) 0.0240(6) Uani 1 1 d . . . . .
H7 H 0.509374 0.164061 0.443332 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7094(3) 0.0976(4) 0.5168(2) 0.0278(7) Uani 1 1 d . . . . .
H8A H 0.652894 0.016277 0.526458 0.033 Uiso 1 1 calc R U . . .
H8B H 0.749481 0.136880 0.575484 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7855(3) -0.0027(3) 0.4701(2) 0.0236(6) Uani 1 1 d . . . . .
C10 C 0.7742(3) 0.0013(4) 0.3770(3) 0.0308(8) Uani 1 1 d . . . . .
H10 H 0.720522 0.071742 0.341667 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8434(3) -0.1002(4) 0.3368(2) 0.0310(7) Uani 1 1 d . . . . .
H11 H 0.836177 -0.096743 0.274521 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9234(2) -0.2071(4) 0.3892(2) 0.0262(6) Uani 1 1 d . . . . .
C13 C 0.9964(3) -0.3152(4) 0.3435(2) 0.0295(7) Uani 1 1 d . . . . .
C14 C 0.9337(3) -0.2110(4) 0.4814(2) 0.0300(7) Uani 1 1 d . . . . .
H14 H 0.986795 -0.282572 0.516629 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8656(3) -0.1092(4) 0.5222(2) 0.0288(7) Uani 1 1 d . . . . .
H15 H 0.873490 -0.112167 0.584489 0.035 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O5 Pb1 O6 52.88(8) 1_465 1_465 ?
O5 Pb1 O4 86.02(10) 1_465 2_545 ?
O6 Pb1 O4 90.52(10) 1_465 2_545 ?
O5 Pb1 O2 79.70(8) 1_465 2 ?
O6 Pb1 O2 108.95(10) 1_465 2 ?
O4 Pb1 O2 140.35(9) 2_545 2 ?
O5 Pb1 O3 78.39(8) 1_465 2_545 ?
O6 Pb1 O3 120.99(8) 1_465 2_545 ?
O4 Pb1 O3 50.92(8) 2_545 2_545 ?
O2 Pb1 O3 89.84(8) 2 2_545 ?
O5 Pb1 O1 122.65(9) 1_465 . ?
O6 Pb1 O1 81.21(9) 1_465 . ?
O4 Pb1 O1 131.60(9) 2_545 . ?
O2 Pb1 O1 86.39(9) 2 . ?
O3 Pb1 O1 157.36(8) 2_545 . ?
C1 O1 Pb1 102.8(2) . . ?
C1 O2 Pb1 133.0(2) . 2_545 ?
C4 O3 Pb1 86.13(19) . 2 ?
C4 O4 Pb1 93.4(2) . 2 ?
C13 O5 Pb1 93.6(2) . 1_645 ?
C13 O6 Pb1 92.1(2) . 1_645 ?
C7 N1 C6 121.0(3) . . ?
C7 N1 C8 120.7(3) . . ?
C6 N1 C8 118.2(3) . . ?
O1 C1 O2 125.4(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 117.5(3) . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 C1 119.4(3) . . ?
C3 C2 C1 122.6(3) . . ?
C5 C3 C2 118.9(3) . . ?
C5 C3 C4 119.5(3) . . ?
C2 C3 C4 121.6(3) . . ?
O3 C4 O4 126.1(3) . . ?
O3 C4 C3 117.1(3) . . ?
O4 C4 C3 116.8(3) . . ?
O3 C4 Pb1 68.11(17) . 2 ?
O4 C4 Pb1 60.74(17) . 2 ?
C3 C4 Pb1 162.8(2) . 2 ?
C6 C5 C3 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C3 C5 H5 119.7 . . ?
N1 C6 C5 119.5(3) . . ?
N1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N1 C7 C2 122.0(3) . . ?
N1 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N1 C8 C9 113.5(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C15 119.6(3) . . ?
C10 C9 C8 122.1(3) . . ?
C15 C9 C8 118.2(3) . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C14 C12 C11 119.4(3) . . ?
C14 C12 C13 121.7(3) . . ?
C11 C12 C13 118.9(3) . . ?
O5 C13 O6 121.3(3) . . ?
O5 C13 C12 119.0(3) . . ?
O6 C13 C12 119.7(3) . . ?
O5 C13 Pb1 60.03(17) . 1_645 ?
O6 C13 Pb1 61.35(17) . 1_645 ?
C12 C13 Pb1 178.1(2) . 1_645 ?
C12 C14 C15 120.6(3) . . ?
C12 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C9 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C9 C15 H15 119.9 . . ?
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 O5 2.447(2) 1_465 ?
Pb1 O6 2.476(3) 1_465 ?
Pb1 O4 2.496(3) 2_545 ?
Pb1 O2 2.617(3) 2 ?
Pb1 O3 2.656(2) 2_545 ?
Pb1 O1 2.685(3) . ?
O1 C1 1.245(4) . ?
O2 C1 1.260(4) . ?
O3 C4 1.244(4) . ?
O4 C4 1.246(4) . ?
O5 C13 1.254(4) . ?
O6 C13 1.260(4) . ?
N1 C7 1.325(4) . ?
N1 C6 1.356(4) . ?
N1 C8 1.485(4) . ?
C1 C2 1.509(4) . ?
C2 C7 1.382(4) . ?
C2 C3 1.402(4) . ?
C3 C5 1.379(5) . ?
C3 C4 1.515(4) . ?
C5 C6 1.373(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.389(5) . ?
C9 C15 1.389(4) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9300 . ?
C12 C14 1.378(5) . ?
C12 C13 1.500(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
