#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206501.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_7206501
loop_
_publ_author_name
'Ren, Yi-Xia'
'Zheng, Xiang-Jun'
'Jin, Lin-Pei'
_publ_section_title
;
 Structural analyses and luminescent properties of a series of lead(ii)
 metal--organic frameworks based on 2-sulfoterephthalate
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5915
_journal_paper_doi               10.1039/c1ce05303e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C18 H14 N2 O8 Pb S'
_chemical_formula_weight         625.56
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2816(15)
_cell_length_b                   6.9457(6)
_cell_length_c                   14.1263(12)
_cell_measurement_reflns_used    1273
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.93
_cell_volume                     1858.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10673
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    9.244
_exptl_absorpt_correction_T_max  0.8367
_exptl_absorpt_correction_T_min  0.2470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0045P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3011
_reflns_number_total             4237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05303e.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206501
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
C1 C 0.4102(4) 0.8050(10) 0.2240(5) 0.0192(16) Uani 1 1 d .
C2 C 0.3401(4) 0.7864(9) 0.2585(5) 0.0180(15) Uani 1 1 d .
C3 C 0.2805(4) 0.7476(10) 0.1880(6) 0.0270(18) Uani 1 1 d .
H3 H 0.2848 0.7312 0.1240 0.032 Uiso 1 1 calc R
C4 C 0.2151(4) 0.7340(11) 0.2145(6) 0.033(2) Uani 1 1 d .
H4 H 0.1754 0.7060 0.1681 0.040 Uiso 1 1 calc R
C5 C 0.2080(4) 0.7616(11) 0.3100(6) 0.0287(19) Uani 1 1 d .
C6 C 0.1363(4) 0.7527(12) 0.3358(7) 0.037(2) Uani 1 1 d .
C7 C 0.2676(4) 0.8022(9) 0.3792(6) 0.0237(18) Uani 1 1 d .
H7 H 0.2633 0.8217 0.4429 0.028 Uiso 1 1 calc R
C8 C 0.3340(4) 0.8137(9) 0.3532(6) 0.0204(16) Uani 1 1 d .
C9 C 0.2616(4) 0.2816(11) 0.3207(6) 0.032(2) Uani 1 1 d .
H9 H 0.2658 0.2569 0.2573 0.039 Uiso 1 1 calc R
C10 C 0.1961(4) 0.2550(11) 0.3457(6) 0.032(2) Uani 1 1 d .
H10 H 0.1576 0.2140 0.3003 0.038 Uiso 1 1 calc R
C11 C 0.1895(4) 0.2913(10) 0.4407(6) 0.0251(17) Uani 1 1 d .
C12 C 0.2476(4) 0.3539(11) 0.5035(6) 0.0325(19) Uani 1 1 d .
H12 H 0.2454 0.3789 0.5676 0.039 Uiso 1 1 calc R
C13 C 0.3101(4) 0.3794(11) 0.4698(6) 0.0311(18) Uani 1 1 d .
H13 H 0.3487 0.4279 0.5127 0.037 Uiso 1 1 calc R
C14 C 0.1201(4) 0.2699(11) 0.4716(7) 0.032(2) Uani 1 1 d .
C15 C 0.0567(4) 0.3017(12) 0.4081(7) 0.041(2) Uani 1 1 d .
H15 H 0.0567 0.3376 0.3446 0.049 Uiso 1 1 calc R
C16 C -0.0058(4) 0.2795(12) 0.4400(7) 0.038(2) Uani 1 1 d .
H16 H -0.0477 0.2976 0.3959 0.045 Uiso 1 1 calc R
C17 C 0.0503(5) 0.2018(13) 0.5911(7) 0.046(2) Uani 1 1 d .
H17 H 0.0487 0.1674 0.6543 0.056 Uiso 1 1 calc R
C18 C 0.1162(4) 0.2177(13) 0.5647(7) 0.041(2) Uani 1 1 d .
H18 H 0.1572 0.1932 0.6094 0.049 Uiso 1 1 calc R
N1 N 0.3188(3) 0.3403(8) 0.3817(5) 0.0280(16) Uani 1 1 d .
N2 N -0.0103(4) 0.2334(11) 0.5305(6) 0.044(2) Uani 1 1 d .
O1 O 0.4578(3) 0.6840(6) 0.2482(4) 0.0263(13) Uani 1 1 d .
O2 O 0.4148(2) 0.9447(6) 0.1673(4) 0.0233(12) Uani 1 1 d .
O3 O 0.0843(3) 0.7162(12) 0.2771(5) 0.070(2) Uani 1 1 d .
O4 O 0.1363(3) 0.7863(8) 0.4259(5) 0.0480(17) Uani 1 1 d .
H4A H 0.0958 0.7798 0.4358 0.072 Uiso 1 1 calc R
O5 O 0.3812(3) 0.9451(7) 0.5247(4) 0.0291(12) Uani 1 1 d .
O6 O 0.4481(3) 0.6915(6) 0.4662(4) 0.0261(12) Uani 1 1 d .
O7 O 0.4474(3) 1.0112(6) 0.3977(4) 0.0263(12) Uani 1 1 d .
O8 O 0.3841(3) 0.3173(7) 0.1904(4) 0.0309(13) Uani 1 1 d D
H8A H 0.391(4) 0.382(8) 0.141(4) 0.046 Uiso 1 1 d D
H8B H 0.383(4) 0.198(3) 0.176(5) 0.046 Uiso 1 1 d D
Pb1 Pb 0.458052(13) 0.37665(4) 0.35276(2) 0.01961(9) Uani 1 1 d .
S1 S 0.40876(9) 0.8718(2) 0.44380(13) 0.0190(4) 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'
S S 0.1246 0.1234 '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 C1 O2 123.5(6) . .
O1 C1 C2 120.5(6) . .
O2 C1 C2 115.9(6) . .
C8 C2 C3 120.6(7) . .
C8 C2 C1 122.7(7) . .
C3 C2 C1 116.6(7) . .
C4 C3 C2 119.3(8) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 120.8(8) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C7 C5 C4 119.3(7) . .
C7 C5 C6 121.2(8) . .
C4 C5 C6 119.5(8) . .
O3 C6 O4 124.2(8) . .
O3 C6 C5 122.1(9) . .
O4 C6 C5 113.8(8) . .
C5 C7 C8 120.3(7) . .
C5 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C2 C8 C7 119.7(7) . .
C2 C8 S1 121.5(5) . .
C7 C8 S1 118.8(6) . .
N1 C9 C10 124.1(8) . .
N1 C9 H9 118.0 . .
C10 C9 H9 118.0 . .
C9 C10 C11 118.2(8) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C12 C11 C10 118.2(7) . .
C12 C11 C14 120.9(8) . .
C10 C11 C14 120.9(7) . .
C11 C12 C13 118.5(8) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
N1 C13 C12 124.9(7) . .
N1 C13 H13 117.6 . .
C12 C13 H13 117.6 . .
C18 C14 C15 117.3(7) . .
C18 C14 C11 121.2(8) . .
C15 C14 C11 121.5(8) . .
C16 C15 C14 119.3(9) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
N2 C16 C15 123.9(8) . .
N2 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
N2 C17 C18 123.3(9) . .
N2 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C14 C18 C17 119.4(8) . .
C14 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C13 N1 C9 116.1(6) . .
C17 N2 C16 116.7(7) . .
C1 O1 Pb1 129.4(4) . .
C1 O1 Pb1 90.3(4) . 2_655
Pb1 O1 Pb1 140.29(19) . 2_655
C1 O2 Pb1 96.4(4) . 2_655
C6 O4 H4A 109.5 . .
S1 O6 Pb1 130.2(3) . .
S1 O7 Pb1 145.3(3) . 1_565
Pb1 O8 H8A 121(5) . .
Pb1 O8 H8B 111(5) . .
H8A O8 H8B 109(3) . .
O8 Pb1 O2 108.77(17) . 2_645
O8 Pb1 O1 70.92(16) . .
O2 Pb1 O1 71.65(15) 2_645 .
O8 Pb1 O7 90.32(16) . 1_545
O2 Pb1 O7 108.87(14) 2_645 1_545
O1 Pb1 O7 159.70(16) . 1_545
O8 Pb1 O1 74.32(17) . 2_645
O2 Pb1 O1 49.68(14) 2_645 2_645
O1 Pb1 O1 92.52(7) . 2_645
O7 Pb1 O1 74.44(14) 1_545 2_645
O8 Pb1 O6 125.35(15) . .
O2 Pb1 O6 95.21(14) 2_645 .
O1 Pb1 O6 71.55(15) . .
O7 Pb1 O6 127.68(15) 1_545 .
O1 Pb1 O6 144.87(14) 2_645 .
O5 S1 O7 114.7(3) . .
O5 S1 O6 112.5(3) . .
O7 S1 O6 112.2(3) . .
O5 S1 C8 106.2(3) . .
O7 S1 C8 104.1(3) . .
O6 S1 C8 106.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.245(8) .
C1 O2 1.272(8) .
C1 C2 1.525(9) .
C2 C8 1.379(10) .
C2 C3 1.398(10) .
C3 C4 1.385(9) .
C3 H3 0.9300 .
C4 C5 1.394(11) .
C4 H4 0.9300 .
C5 C7 1.390(11) .
C5 C6 1.495(10) .
C6 O3 1.202(11) .
C6 O4 1.294(10) .
C7 C8 1.397(9) .
C7 H7 0.9300 .
C8 S1 1.785(8) .
C9 N1 1.331(10) .
C9 C10 1.386(9) .
C9 H9 0.9300 .
C10 C11 1.394(11) .
C10 H10 0.9300 .
C11 C12 1.364(11) .
C11 C14 1.491(10) .
C12 C13 1.389(9) .
C12 H12 0.9300 .
C13 N1 1.314(9) .
C13 H13 0.9300 .
C14 C18 1.379(11) .
C14 C15 1.392(12) .
C15 C16 1.374(10) .
C15 H15 0.9300 .
C16 N2 1.337(11) .
C16 H16 0.9300 .
C17 N2 1.331(11) .
C17 C18 1.394(10) .
C17 H17 0.9300 .
C18 H18 0.9300 .
O1 Pb1 2.596(5) .
O1 Pb1 2.706(4) 2_655
O2 Pb1 2.564(4) 2_655
O4 H4A 0.8200 .
O5 S1 1.440(5) .
O6 S1 1.468(5) .
O6 Pb1 2.739(5) .
O7 S1 1.449(5) .
O7 Pb1 2.634(4) 1_565
O8 Pb1 2.497(6) .
O8 H8A 0.85(2) .
O8 H8B 0.85(2) .
Pb1 O2 2.564(4) 2_645
Pb1 O7 2.634(4) 1_545
Pb1 O1 2.706(4) 2_645
