#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:36:00 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/58/7125893.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_7125893
loop_
_publ_author_name
'Liu, Jiao'
'Yang, Guo-Ping'
'Jin, Jing'
'Wu, Dan'
'Ma, Lu-Fang'
'Wang, Yao-Yu'
_publ_section_title
;
 A first new porous d-p HMOF material with multiple active sites for
 excellent CO₂ capture and catalysis.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2395
_journal_page_last               2398
_journal_paper_doi               10.1039/c9cc09664g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C22 H14 N4 O9 Pb2'
_chemical_formula_weight         892.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-24 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.053(4)
_cell_angle_beta                 107.913(5)
_cell_angle_gamma                103.473(4)
_cell_formula_units_Z            2
_cell_length_a                   10.489(3)
_cell_length_b                   11.331(3)
_cell_length_c                   11.564(3)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.423
_cell_measurement_theta_min      2.725
_cell_volume                     1267.9(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6251
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.854
_exptl_absorpt_coefficient_mu    13.319
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         4.491
_refine_diff_density_min         -6.146
_refine_diff_density_rms         0.963
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0749
_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)+(0.2680P)²+0.2195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3570
_reflns_number_total             4382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09664g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7125893--7125894.cif.'
_cod_database_code               7125893
_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.
;
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.349
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pb1 Pb 0.78054(6) 0.08563(6) -0.24840(5) 0.0139(3) Uani 1 1 d . U
Pb2 Pb 1.37451(7) 0.18169(6) 0.56026(6) 0.0160(3) Uani 1 1 d . U
O1 O 0.9360(14) 0.2196(13) -0.0869(13) 0.026(3) Uani 1 1 d . U
O2 O 0.9451(13) 0.3243(12) -0.2435(12) 0.023(3) Uani 1 1 d . U
O3 O 1.4921(14) 0.6536(12) 0.2934(13) 0.026(3) Uani 1 1 d . U
O4 O 1.3938(14) 0.7997(12) 0.1977(12) 0.023(3) Uani 1 1 d . U
O5 O 0.9853(18) -0.0700(15) 0.2521(16) 0.042(4) Uani 1 1 d . U
O6 O 1.1334(19) 0.1019(18) 0.3307(18) 0.056(5) Uani 1 1 d . U
O7 O 0.4500(14) 0.1244(13) 0.3524(12) 0.027(3) Uani 1 1 d . U
O8 O 0.6035(16) 0.1945(14) 0.5347(14) 0.032(3) Uani 1 1 d . U
O9 O 1.2138(19) 0.2513(16) 0.6809(16) 0.049(4) Uani 1 1 d . U
H9A H 1.1571 0.1994 0.7005 0.059 Uiso 1 1 d R U
H9B H 1.1308 0.2432 0.6468 0.059 Uiso 1 1 d R U
N1 N 1.3458(16) 0.3538(14) 0.4472(14) 0.019(3) Uani 1 1 d . U
N2 N 1.2797(15) 0.4534(13) 0.2883(13) 0.017(3) Uani 1 1 d . U
N3 N 0.7590(16) -0.0179(14) -0.0636(14) 0.021(3) Uani 1 1 d . U
N4 N 0.7455(16) -0.0043(14) 0.1198(14) 0.017(3) Uani 1 1 d . U
C1 C 0.981(2) 0.3139(17) -0.1368(17) 0.021(4) Uani 1 1 d . U
C2 C 1.0975(11) 0.4101(9) -0.0422(9) 0.014(3) Uani 1 1 d G U
C3 C 1.1435(11) 0.3895(8) 0.0805(10) 0.020(4) Uani 1 1 d G U
H3 H 1.1091 0.3148 0.1069 0.023 Uiso 1 1 calc R U
C4 C 1.2408(11) 0.4804(9) 0.1636(7) 0.020(4) Uani 1 1 d G U
C5 C 1.2922(10) 0.5919(8) 0.1241(9) 0.008(3) Uani 1 1 d G U
C6 C 1.2462(12) 0.6126(8) 0.0014(9) 0.025(4) Uani 1 1 d G U
H6 H 1.2805 0.6872 -0.0250 0.030 Uiso 1 1 calc R U
C7 C 1.1488(12) 0.5217(10) -0.0817(7) 0.031(5) Uani 1 1 d G U
H7A H 1.1181 0.5355 -0.1638 0.038 Uiso 1 1 calc R U
C8 C 1.4052(17) 0.6870(15) 0.2143(15) 0.012(3) Uani 1 1 d . U
C9 C 1.317(2) 0.3497(18) 0.3310(17) 0.023(4) Uani 1 1 d . U
H9 H 1.3200 0.2855 0.2827 0.028 Uiso 1 1 calc R U
C10 C 1.268(2) 0.5187(19) 0.3835(18) 0.025(4) Uani 1 1 d . U
H10 H 1.2335 0.5874 0.3806 0.031 Uiso 1 1 calc R U
C11 C 1.3188(19) 0.4597(17) 0.4819(18) 0.023(4) Uani 1 1 d . U
H11 H 1.3336 0.4867 0.5620 0.027 Uiso 1 1 calc R U
C12 C 1.024(2) 0.0366(19) 0.2988(19) 0.026(4) Uani 1 1 d . U
C13 C 0.8981(9) 0.0810(11) 0.3176(10) 0.014(3) Uani 1 1 d G U
C14 C 0.9270(8) 0.1455(11) 0.4287(9) 0.026(4) Uani 1 1 d G U
H14 H 1.0174 0.1688 0.4811 0.031 Uiso 1 1 calc R U
C15 C 0.8208(11) 0.1751(10) 0.4616(8) 0.023(4) Uani 1 1 d G U
H15 H 0.8402 0.2183 0.5359 0.027 Uiso 1 1 calc R U
C16 C 0.6858(9) 0.1403(11) 0.3834(10) 0.018(4) Uani 1 1 d G U
C17 C 0.6569(8) 0.0759(10) 0.2722(9) 0.012(3) Uani 1 1 d G U
H17 H 0.5665 0.0526 0.2199 0.015 Uiso 1 1 calc R U
C18 C 0.7630(10) 0.0462(10) 0.2394(8) 0.011(3) Uani 1 1 d G U
C19 C 0.8029(19) 0.0478(17) 0.0435(17) 0.018(4) Uani 1 1 d . U
H19 H 0.8675 0.1226 0.0608 0.022 Uiso 1 1 calc R U
C20 C 0.6431(19) -0.1016(17) 0.0565(17) 0.017(4) Uani 1 1 d . U
H20 H 0.5764 -0.1504 0.0849 0.020 Uiso 1 1 calc R U
C21 C 0.657(2) -0.1136(18) -0.0539(18) 0.021(4) Uani 1 1 d . U
H21 H 0.6053 -0.1762 -0.1138 0.025 Uiso 1 1 calc R U
C22 C 0.575(2) 0.1453(19) 0.428(2) 0.032(5) Uani 1 1 d . 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
O1 Pb1 N3 75.7(5) . .
O1 Pb1 O5 75.5(5) . 2_755
N3 Pb1 O5 102.9(5) . 2_755
O1 Pb1 O4 80.8(4) . 2_765
N3 Pb1 O4 81.7(5) . 2_765
O5 Pb1 O4 153.8(5) 2_755 2_765
N1 Pb2 O3 77.5(5) . 2_866
N1 Pb2 O8 91.9(5) . 1_655
O3 Pb2 O8 81.0(5) 2_866 1_655
N1 Pb2 O9 85.6(5) . .
O3 Pb2 O9 69.9(5) 2_866 .
O8 Pb2 O9 150.7(5) 1_655 .
C1 O1 Pb1 104.8(12) . .
C8 O3 Pb2 109.9(11) . 2_866
C8 O4 Pb1 129.8(11) . 2_765
C12 O5 Pb1 95.6(13) . 2_755
C22 O8 Pb2 104.3(13) . 1_455
Pb2 O9 H9A 119.6 . .
Pb2 O9 H9B 120.5 . .
H9A O9 H9B 59.8 . .
C9 N1 C11 106.5(16) . .
C9 N1 Pb2 122.8(13) . .
C11 N1 Pb2 128.4(12) . .
C9 N2 C10 108.1(15) . .
C9 N2 C4 125.6(14) . .
C10 N2 C4 125.8(14) . .
C19 N3 C21 104.7(15) . .
C19 N3 Pb1 119.2(12) . .
C21 N3 Pb1 128.6(12) . .
C19 N4 C20 106.7(17) . .
C19 N4 C18 125.9(15) . .
C20 N4 C18 125.9(16) . .
O2 C1 O1 124.3(18) . .
O2 C1 C2 123.7(16) . .
O1 C1 C2 111.9(15) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.5(10) . .
C7 C2 C1 118.3(10) . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 N2 116.6(9) . .
C5 C4 N2 123.4(9) . .
C6 C5 C4 120.0 . .
C6 C5 C8 120.5(9) . .
C4 C5 C8 119.3(9) . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O3 C8 O4 127.2(16) . .
O3 C8 C5 118.6(15) . .
O4 C8 C5 114.2(14) . .
N1 C9 N2 110.1(17) . .
N1 C9 H9 125.0 . .
N2 C9 H9 125.0 . .
C11 C10 N2 103.9(17) . .
C11 C10 H10 128.0 . .
N2 C10 H10 128.0 . .
C10 C11 N1 110.6(18) . .
C10 C11 H11 124.7 . .
N1 C11 H11 124.7 . .
O6 C12 O5 130(2) . .
O6 C12 C13 119.0(18) . .
O5 C12 C13 110.6(16) . .
C14 C13 C18 120.0 . .
C14 C13 C12 115.0(10) . .
C18 C13 C12 124.4(10) . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 C22 118.9(11) . .
C15 C16 C22 119.5(11) . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 N4 123.4(9) . .
C13 C18 N4 116.0(9) . .
N4 C19 N3 112.1(17) . .
N4 C19 H19 123.9 . .
N3 C19 H19 123.9 . .
C21 C20 N4 107.3(18) . .
C21 C20 H20 126.3 . .
N4 C20 H20 126.3 . .
C20 C21 N3 108.3(17) . .
C20 C21 H21 125.9 . .
N3 C21 H21 125.9 . .
O8 C22 O7 120.2(19) . .
O8 C22 C16 118.5(18) . .
O7 C22 C16 119.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.327(14) .
Pb1 N3 2.484(15) .
Pb1 O5 2.517(17) 2_755
Pb1 O4 2.672(13) 2_765
Pb2 N1 2.375(15) .
Pb2 O3 2.371(14) 2_866
Pb2 O8 2.481(15) 1_655
Pb2 O9 2.734(17) .
O1 C1 1.28(2) .
O2 C1 1.19(2) .
O3 C8 1.21(2) .
O3 Pb2 2.371(14) 2_866
O4 C8 1.32(2) .
O4 Pb1 2.672(13) 2_765
O5 C12 1.25(3) .
O5 Pb1 2.517(17) 2_755
O6 C12 1.16(3) .
O7 C22 1.30(3) .
O8 C22 1.27(3) .
O8 Pb2 2.481(15) 1_455
O9 H9A 0.8199 .
O9 H9B 0.8200 .
N1 C9 1.28(2) .
N1 C11 1.38(2) .
N2 C9 1.37(2) .
N2 C10 1.38(2) .
N2 C4 1.426(16) .
N3 C19 1.34(2) .
N3 C21 1.37(2) .
N4 C19 1.29(2) .
N4 C20 1.37(3) .
N4 C18 1.437(17) .
C1 C2 1.56(2) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 C8 1.515(18) .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 H7A 0.9300 .
C9 H9 0.9300 .
C10 C11 1.35(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.60(2) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.3900 .
C16 C22 1.42(2) .
C17 C18 1.3900 .
C17 H17 0.9300 .
C19 H19 0.9300 .
C20 C21 1.34(3) .
C20 H20 0.9300 .
C21 H21 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.098 0.500 0.402 162.7 84.4
