#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:00:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180407 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/76/7207628.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_7207628
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Chang, Yan'
'Zhang, Jing-Bo'
'Deng, Ye'
'Qiu, Ting-Ting'
'Li, Liang'
'Ng, Seik Weng'
_publ_section_title
;
 The cosolvent-dependent assembly of a family of three blue fluorescent
 lead(ii)-coordination polymers with 5-amino-2,4,6-tribromoisophthalic
 acid
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2926
_journal_paper_doi               10.1039/c2ce06540a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C11 H13 Br3 N2 O7 Pb'
_chemical_formula_weight         732.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.227
_cell_length_b                   9.227
_cell_length_c                   43.990(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.6010
_cell_measurement_theta_min      2.2552
_cell_volume                     3745.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and 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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            32334
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    15.443
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   EMPIRICAL
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.291(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0341
_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)+(0.0401P)²+12.3069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3931
_reflns_number_total             4289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06540a.txt
_cod_data_source_block           pb
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_cell_volume        3745.20(25)
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               7207628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
Pb1 Pb 1.01374(3) 0.71538(3) 0.023978(6) 0.02432(8) Uani 1 1 d .
Br1 Br 0.80044(9) 1.11571(12) 0.11237(2) 0.0463(2) Uani 1 1 d .
Br2 Br 0.19001(9) 1.03465(13) 0.11057(2) 0.0542(3) Uani 1 1 d .
Br3 Br 0.53940(10) 0.75610(9) 0.022944(19) 0.0370(2) Uani 1 1 d .
O1 O 0.8635(6) 0.8007(8) 0.06892(13) 0.0440(17) Uani 1 1 d .
O2 O 0.8383(6) 0.9706(7) 0.03402(13) 0.0361(14) Uani 1 1 d .
O3 O 0.2055(6) 0.7279(6) 0.06344(12) 0.0347(13) Uani 1 1 d .
O4 O 0.2012(7) 0.9125(7) 0.03162(14) 0.0458(16) Uani 1 1 d .
O5 O 1.1911(9) 0.5657(9) -0.00632(17) 0.068(2) Uani 1 1 d .
O1W O 0.9754(10) 0.4821(8) 0.05382(16) 0.063(2) Uani 1 1 d .
H1W1 H 0.9975 0.4089 0.0435 0.095 Uiso 1 1 d R
H1W2 H 1.0259 0.4881 0.0697 0.095 Uiso 1 1 d R
O2W O 1.0385(10) 0.2241(9) 0.02776(19) 0.075(2) Uani 1 1 d .
H2W1 H 0.9910 0.1530 0.0343 0.112 Uiso 1 1 d R
H2W2 H 1.0159 0.2368 0.0094 0.112 Uiso 1 1 d R
N1 N 0.4857(8) 1.1335(10) 0.13500(17) 0.051(2) Uani 1 1 d .
H11 H 0.5620 1.1664 0.1438 0.061 Uiso 1 1 calc R
H12 H 0.4016 1.1493 0.1428 0.061 Uiso 1 1 calc R
N2 N 1.3340(10) 0.5212(10) -0.04626(19) 0.051(2) Uani 1 1 d .
C1 C 0.7947(8) 0.9016(9) 0.05676(16) 0.0266(15) Uani 1 1 d .
C2 C 0.6489(8) 0.9404(8) 0.07041(16) 0.0233(15) Uani 1 1 d .
C3 C 0.6320(7) 1.0278(8) 0.09519(16) 0.0212(15) Uani 1 1 d .
C4 C 0.4979(8) 1.0565(8) 0.10875(17) 0.0247(15) Uani 1 1 d .
C5 C 0.3769(7) 0.9955(8) 0.09449(16) 0.0227(15) Uani 1 1 d .
C6 C 0.3867(7) 0.9098(9) 0.06909(16) 0.0248(15) Uani 1 1 d .
C7 C 0.5235(8) 0.8792(8) 0.05770(15) 0.0211(15) Uani 1 1 d .
C8 C 0.2529(7) 0.8455(9) 0.05409(17) 0.0251(17) Uani 1 1 d .
C9 C 1.2661(14) 0.6156(11) -0.0278(3) 0.062(3) Uani 1 1 d .
H9 H 1.2745 0.7150 -0.0307 0.074 Uiso 1 1 calc R
C10 C 1.3255(17) 0.3697(15) -0.0442(4) 0.093(5) Uani 1 1 d .
H10A H 1.2589 0.3436 -0.0283 0.140 Uiso 1 1 calc R
H10B H 1.4196 0.3311 -0.0396 0.140 Uiso 1 1 calc R
H10C H 1.2922 0.3308 -0.0632 0.140 Uiso 1 1 calc R
C11 C 1.4218(15) 0.5835(19) -0.0710(3) 0.094(5) Uani 1 1 d .
H11A H 1.4039 0.6858 -0.0723 0.141 Uiso 1 1 calc R
H11B H 1.3960 0.5382 -0.0899 0.141 Uiso 1 1 calc R
H11C H 1.5226 0.5671 -0.0669 0.141 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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
O3 Pb1 O5 86.1(2) 1_655 .
O3 Pb1 O4 52.18(18) 1_655 1_655
O5 Pb1 O4 91.2(3) . 1_655
O3 Pb1 O1 80.23(19) 1_655 .
O5 Pb1 O1 159.3(2) . .
O4 Pb1 O1 92.7(2) 1_655 .
O3 Pb1 O1W 77.2(2) 1_655 .
O5 Pb1 O1W 84.2(3) . .
O4 Pb1 O1W 129.3(2) 1_655 .
O1 Pb1 O1W 77.6(2) . .
O3 Pb1 C8 25.8(2) 1_655 1_655
O5 Pb1 C8 88.5(3) . 1_655
O4 Pb1 C8 26.3(2) 1_655 1_655
O1 Pb1 C8 86.0(2) . 1_655
O1W Pb1 C8 103.0(3) . 1_655
C1 O1 Pb1 100.1(4) . .
C8 O3 Pb1 93.5(5) . 1_455
C8 O4 Pb1 90.6(5) . 1_455
C9 O5 Pb1 123.6(7) . .
C9 N2 C10 125.4(11) . .
C9 N2 C11 116.7(11) . .
C10 N2 C11 117.9(11) . .
O1 C1 O2 124.0(7) . .
O1 C1 C2 117.2(7) . .
O2 C1 C2 118.8(7) . .
C3 C2 C7 117.5(6) . .
C3 C2 C1 123.8(7) . .
C7 C2 C1 118.6(6) . .
C2 C3 C4 123.6(7) . .
C2 C3 Br1 118.3(5) . .
C4 C3 Br1 118.1(5) . .
N1 C4 C3 122.3(7) . .
N1 C4 C5 121.6(7) . .
C3 C4 C5 116.0(7) . .
C6 C5 C4 123.0(6) . .
C6 C5 Br2 118.2(5) . .
C4 C5 Br2 118.8(5) . .
C5 C6 C7 118.1(7) . .
C5 C6 C8 121.7(6) . .
C7 C6 C8 120.2(7) . .
C6 C7 C2 121.6(6) . .
C6 C7 Br3 118.7(6) . .
C2 C7 Br3 119.7(5) . .
O3 C8 O4 123.8(7) . .
O3 C8 C6 118.9(7) . .
O4 C8 C6 117.2(7) . .
O3 C8 Pb1 60.7(4) . 1_455
O4 C8 Pb1 63.1(4) . 1_455
C6 C8 Pb1 176.7(5) . 1_455
O5 C9 N2 118.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O3 2.482(6) 1_655
Pb1 O5 2.523(7) .
Pb1 O4 2.533(6) 1_655
Pb1 O1 2.540(6) .
Pb1 O1W 2.546(7) .
Pb1 C8 2.840(7) 1_655
Br1 C3 1.909(7) .
Br2 C5 1.898(7) .
Br3 C7 1.910(7) .
O1 C1 1.247(9) .
O2 C1 1.252(9) .
O3 C8 1.240(10) .
O3 Pb1 2.482(6) 1_455
O4 C8 1.260(9) .
O4 Pb1 2.533(6) 1_455
O5 C9 1.257(13) .
N1 C4 1.361(10) .
N2 C9 1.347(13) .
N2 C10 1.403(16) .
N2 C11 1.473(16) .
C1 C2 1.516(10) .
C2 C3 1.365(10) .
C2 C7 1.404(10) .
C3 C4 1.399(10) .
C4 C5 1.399(10) .
C5 C6 1.372(10) .
C6 C7 1.388(10) .
C6 C8 1.520(10) .
C8 Pb1 2.840(7) 1_455
