#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:32:03 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/64/7046488.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_7046488
loop_
_publ_author_name
'Li, Zhi-Min'
'Qiao, Yu'
'Liu, Chun-Bo'
'Zhou, Yan-Feng'
'Wang, Xiu-Yan'
'Charpentier, Paul A.'
'Che, Guang-Bo'
'Xu, William Z.'
'Liu, Li-Hui'
'Zhu, En-Wei'
_publ_section_title
;
 Syntheses, crystal structures, adsorption properties and visible
 photocatalytic activities of highly stable Pb-based coordination polymers
 constructed by 2-(2-carboxyphenyl)imidazo(4,5-f)-(1,10)phenanthroline and
 bridging linkers.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7761
_journal_page_last               7775
_journal_paper_doi               10.1039/c8dt00997j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C48 H30 N9 O10 Pb2'
_chemical_formula_sum            'C48 H30 N9 O10 Pb2'
_chemical_formula_weight         1303.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-08 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                109.9250(10)
_cell_angle_beta                 98.2990(10)
_cell_angle_gamma                103.9100(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3290(7)
_cell_length_b                   10.7880(8)
_cell_length_c                   11.7803(9)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      1.90
_cell_volume                     1048.14(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SHELXS97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXS97 (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5690
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.097
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             621
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.688
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3496
_reflns_number_total             4048
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8dt00997j2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046488--7046492.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7046488
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.3804(7) 0.2897(6) 0.7464(6) 0.0349(15) Uani 1 1 d .
H1 H 1.4102 0.3772 0.8104 0.042 Uiso 1 1 calc R
C2 C 1.4521(7) 0.1944(6) 0.7599(6) 0.0342(15) Uani 1 1 d .
H2 H 1.5252 0.2167 0.8323 0.041 Uiso 1 1 calc R
C3 C 1.4123(7) 0.0666(6) 0.6635(6) 0.0316(14) Uani 1 1 d .
H3 H 1.4580 0.0008 0.6701 0.038 Uiso 1 1 calc R
C4 C 1.3023(6) 0.0366(6) 0.5555(5) 0.0242(13) Uani 1 1 d .
C5 C 1.2512(6) -0.0922(5) 0.4487(5) 0.0230(12) Uani 1 1 d .
C6 C 1.1399(6) -0.1168(6) 0.3458(6) 0.0266(13) Uani 1 1 d .
C7 C 1.0684(7) -0.0155(6) 0.3373(5) 0.0269(13) Uani 1 1 d .
C8 C 0.9603(7) -0.0338(6) 0.2348(6) 0.0336(15) Uani 1 1 d .
H8 H 0.9322 -0.1149 0.1635 0.040 Uiso 1 1 calc R
C9 C 0.8943(7) 0.0678(6) 0.2382(6) 0.0375(16) Uani 1 1 d .
H9 H 0.8238 0.0587 0.1691 0.045 Uiso 1 1 calc R
C10 C 0.9367(7) 0.1855(6) 0.3490(6) 0.0322(15) Uani 1 1 d .
H10 H 0.8876 0.2519 0.3535 0.039 Uiso 1 1 calc R
C11 C 1.1113(6) 0.1096(6) 0.4425(5) 0.0236(13) Uani 1 1 d .
C12 C 1.2291(6) 0.1364(5) 0.5508(5) 0.0237(13) Uani 1 1 d .
C13 C 1.2016(6) -0.3022(5) 0.3086(5) 0.0251(13) Uani 1 1 d .
C14 C 1.2136(7) -0.4415(6) 0.2395(6) 0.0283(14) Uani 1 1 d .
C15 C 1.1988(7) -0.4767(6) 0.1138(6) 0.0379(16) Uani 1 1 d .
H15 H 1.1783 -0.4159 0.0784 0.045 Uiso 1 1 calc R
C16 C 1.2140(8) -0.6012(7) 0.0388(6) 0.050(2) Uani 1 1 d .
H16 H 1.2024 -0.6243 -0.0463 0.060 Uiso 1 1 calc R
C17 C 1.2462(9) -0.6900(7) 0.0916(6) 0.053(2) Uani 1 1 d .
H17 H 1.2588 -0.7727 0.0422 0.063 Uiso 1 1 calc R
C18 C 1.2603(7) -0.6573(6) 0.2182(6) 0.0370(16) Uani 1 1 d .
H18 H 1.2817 -0.7185 0.2527 0.044 Uiso 1 1 calc R
C19 C 1.2427(6) -0.5332(6) 0.2943(5) 0.0255(13) Uani 1 1 d .
C20 C 1.2310(6) -0.5183(5) 0.4225(6) 0.0250(13) Uani 1 1 d .
C21 C 1.3755(7) 0.9262(6) 1.0301(6) 0.0306(14) Uani 1 1 d .
C22 C 1.4259(7) 0.8594(6) 0.9282(5) 0.0278(14) Uani 1 1 d .
C23 C 1.5483(7) 0.9329(6) 0.8991(6) 0.0323(15) Uani 1 1 d .
H23 H 1.5810 0.8872 0.8303 0.039 Uiso 1 1 calc R
C24 C 1.3496(8) 0.7076(7) 0.8472(6) 0.0424(17) Uani 1 1 d .
N1 N 1.2724(5) 0.2623(5) 0.6476(5) 0.0269(11) Uani 1 1 d .
N2 N 1.0418(5) 0.2078(4) 0.4470(4) 0.0241(11) Uani 1 1 d .
N3 N 1.2884(5) -0.2111(4) 0.4242(4) 0.0270(11) Uani 1 1 d .
H3A H 1.3544 -0.2263 0.4724 0.032 Uiso 1 1 calc R
N4 N 1.1086(5) -0.2491(5) 0.2575(5) 0.0287(12) Uani 1 1 d .
N5 N 1.2505(12) 0.8662(11) 1.0592(10) 0.043(3) Uani 0.50 1 d P
H5A H 1.1968 0.7818 1.0135 0.051 Uiso 0.50 1 calc PR
H5B H 1.2240 0.9123 1.1236 0.051 Uiso 0.50 1 calc PR
O1 O 1.1379(4) -0.4596(4) 0.4683(4) 0.0313(10) Uani 1 1 d .
O2 O 1.3046(4) -0.5695(4) 0.4807(4) 0.0278(9) Uani 1 1 d .
O1W O 1.5089(4) 0.7456(4) 0.5789(4) 0.0333(10) Uani 1 1 d .
O3 O 1.3641(5) 0.6623(4) 0.7381(4) 0.0471(13) Uani 1 1 d .
O4 O 1.2752(8) 0.6323(5) 0.8907(5) 0.089(2) Uani 1 1 d .
Pb Pb 1.14461(3) 0.44646(2) 0.63770(2) 0.02524(8) Uani 1 1 d .
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
N1 C1 C2 123.4(5) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 118.5(6) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.3(6) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C12 119.0(5) . .
C3 C4 C5 124.7(5) . .
C12 C4 C5 116.2(5) . .
N3 C5 C6 105.7(5) . .
N3 C5 C4 132.1(5) . .
C6 C5 C4 122.1(5) . .
C5 C6 N4 110.9(5) . .
C5 C6 C7 122.5(5) . .
N4 C6 C7 126.6(5) . .
C8 C7 C11 118.7(5) . .
C8 C7 C6 124.6(5) . .
C11 C7 C6 116.7(5) . .
C9 C8 C7 119.9(6) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 117.7(6) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 123.9(5) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N2 C11 C7 121.1(5) . .
N2 C11 C12 118.0(5) . .
C7 C11 C12 120.9(5) . .
N1 C12 C4 120.0(5) . .
N1 C12 C11 118.6(5) . .
C4 C12 C11 121.4(5) . .
N4 C13 N3 112.4(5) . .
N4 C13 C14 121.7(5) . .
N3 C13 C14 125.8(5) . .
C15 C14 C19 120.2(5) . .
C15 C14 C13 115.0(6) . .
C19 C14 C13 124.8(5) . .
C14 C15 C16 121.2(6) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C17 C16 C15 119.3(7) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.5(6) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 120.7(6) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C18 C19 C14 118.1(6) . .
C18 C19 C20 116.9(5) . .
C14 C19 C20 124.2(5) . .
O2 C20 O1 120.8(6) . .
O2 C20 C19 120.5(5) . .
O1 C20 C19 118.6(5) . .
N5 C21 C22 123.6(7) . .
N5 C21 C23 117.9(7) . 2_877
C22 C21 C23 118.3(6) . 2_877
C23 C22 C21 119.6(5) . .
C23 C22 C24 119.0(6) . .
C21 C22 C24 121.4(6) . .
C22 C23 C21 122.1(6) . 2_877
C22 C23 H23 118.9 . .
C21 C23 H23 118.9 2_877 .
O4 C24 O3 122.2(6) . .
O4 C24 C22 119.1(6) . .
O3 C24 C22 118.8(6) . .
C1 N1 C12 119.7(5) . .
C1 N1 Pb 120.1(4) . .
C12 N1 Pb 120.2(4) . .
C10 N2 C11 118.5(5) . .
C10 N2 Pb 122.0(4) . .
C11 N2 Pb 119.1(3) . .
C5 N3 C13 107.2(5) . .
C5 N3 H3A 126.4 . .
C13 N3 H3A 126.4 . .
C13 N4 C6 103.9(5) . .
C21 N5 H5A 120.0 . .
C21 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C20 O1 Pb 92.8(4) . 1_545
C20 O2 Pb 93.6(3) . 1_545
C24 O3 Pb 101.9(4) . .
O3 Pb O2 75.69(14) . 1_565
O3 Pb O1 79.11(15) . 1_565
O2 Pb O1 51.31(12) 1_565 1_565
O3 Pb N1 101.43(16) . .
O2 Pb N1 74.72(14) 1_565 .
O1 Pb N1 124.51(14) 1_565 .
O3 Pb N2 142.75(15) . .
O2 Pb N2 67.54(13) 1_565 .
O1 Pb N2 82.54(14) 1_565 .
N1 Pb N2 63.83(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.320(7) .
C1 C2 1.393(8) .
C1 H1 0.9300 .
C2 C3 1.376(8) .
C2 H2 0.9300 .
C3 C4 1.400(8) .
C3 H3 0.9300 .
C4 C12 1.417(7) .
C4 C5 1.435(7) .
C5 N3 1.356(7) .
C5 C6 1.379(8) .
C6 N4 1.379(7) .
C6 C7 1.434(8) .
C7 C8 1.380(8) .
C7 C11 1.404(8) .
C8 C9 1.373(8) .
C8 H8 0.9300 .
C9 C10 1.397(8) .
C9 H9 0.9300 .
C10 N2 1.312(7) .
C10 H10 0.9300 .
C11 N2 1.360(7) .
C11 C12 1.453(8) .
C12 N1 1.362(7) .
C13 N4 1.329(7) .
C13 N3 1.365(7) .
C13 C14 1.486(7) .
C14 C15 1.374(9) .
C14 C19 1.408(8) .
C15 C16 1.387(9) .
C15 H15 0.9300 .
C16 C17 1.373(10) .
C16 H16 0.9300 .
C17 C18 1.389(9) .
C17 H17 0.9300 .
C18 C19 1.397(7) .
C18 H18 0.9300 .
C19 C20 1.485(8) .
C20 O2 1.245(7) .
C20 O1 1.271(6) .
C21 N5 1.342(12) .
C21 C22 1.385(8) .
C21 C23 1.399(8) 2_877
C22 C23 1.383(9) .
C22 C24 1.509(8) .
C23 C21 1.399(8) 2_877
C23 H23 0.9300 .
C24 O4 1.232(8) .
C24 O3 1.251(8) .
N1 Pb 2.577(5) .
N2 Pb 2.616(4) .
N3 H3A 0.8600 .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
O1 Pb 2.528(4) 1_545
O2 Pb 2.526(4) 1_545
O3 Pb 2.479(4) .
Pb O2 2.526(4) 1_565
Pb O1 2.528(4) 1_565
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 H3A O1W 0.86 1.92 2.780(6) 177.4 1_545
