#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:36:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179486 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/83/4338324.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_4338324
loop_
_publ_author_name
'Wang, Genxiang'
'Luo, Min'
'Ye, Ning'
'Lin, Chensheng'
'Cheng, Wendan'
_publ_section_title
;
 Series of Lead Oxide Hydroxide Nitrates Obtained by Adjusting the pH
 Values of the Reaction Systems.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5222
_journal_page_last               5228
_journal_paper_doi               10.1021/ic5004116
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'H0 N4 O24 Pb12'
_chemical_formula_weight         2926.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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            1
_cell_length_a                   8.765(5)
_cell_length_b                   14.126(9)
_cell_length_c                   5.714(3)
_cell_measurement_reflns_used    1779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      3.5661
_cell_volume                     707.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5217
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    71.191
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3591
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1203
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         5.009
_refine_diff_density_min         -7.833
_refine_diff_density_rms         0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         895
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0488
_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)+(0.0569P)²+50.9566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                724
_reflns_number_total             895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5004116_si_004.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338324--4338327.cif.
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               4338324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, 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
Pb1 Pb 0.76738(11) 0.33815(7) 0.2500 0.0109(3) Uani 1 2 d S
Pb2 Pb 0.46630(11) 0.16145(7) 0.2500 0.0122(3) Uani 1 2 d SU
Pb3 Pb 1.06756(11) 0.33862(7) -0.2500 0.0117(3) Uani 1 2 d SU
O1 O 0.606(2) 0.2500 0.0000 0.021(3) Uani 1 2 d SU
O2 O 0.927(2) 0.2500 0.0000 0.019(3) Uani 1 2 d SU
O3 O 0.266(3) 0.2500 0.0000 0.040(4) Uani 1 2 d SU
O4 O 0.770(3) 0.0784(16) 0.2500 0.029(4) Uani 1 2 d SU
O5 O 0.894(4) -0.054(2) 0.2500 0.052(6) Uani 1 2 d SU
O6 O 0.642(4) -0.050(2) 0.2500 0.059(6) Uani 1 2 d SU
N1 N 0.774(3) -0.0069(17) 0.2500 0.025(6) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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
O2 Pb1 O2 74.7(4) . 6_556
O2 Pb1 O1 73.2(6) . .
O2 Pb1 O1 116.3(3) 6_556 .
O2 Pb1 O1 116.3(3) . 6_556
O2 Pb1 O1 73.2(6) 6_556 6_556
O1 Pb1 O1 74.2(4) . 6_556
O2 Pb1 O4 139.3(5) . 3_556
O2 Pb1 O4 68.7(4) 6_556 3_556
O1 Pb1 O4 139.7(5) . 3_556
O1 Pb1 O4 69.3(4) 6_556 3_556
O2 Pb1 O4 68.7(4) . 3
O2 Pb1 O4 139.3(5) 6_556 3
O1 Pb1 O4 69.3(4) . 3
O1 Pb1 O4 139.7(5) 6_556 3
O4 Pb1 O4 135.2(8) 3_556 3
O2 Pb1 Pb3 37.4(2) . 3
O2 Pb1 Pb3 37.4(2) 6_556 3
O1 Pb1 Pb3 94.2(3) . 3
O1 Pb1 Pb3 94.2(3) 6_556 3
O4 Pb1 Pb3 104.9(4) 3_556 3
O4 Pb1 Pb3 104.9(4) 3 3
O2 Pb1 Pb2 93.9(3) . .
O2 Pb1 Pb2 93.9(3) 6_556 .
O1 Pb1 Pb2 37.2(2) . .
O1 Pb1 Pb2 37.2(2) 6_556 .
O4 Pb1 Pb2 105.5(4) 3_556 .
O4 Pb1 Pb2 105.5(4) 3 .
Pb3 Pb1 Pb2 93.09(6) 3 .
O2 Pb1 Pb1 36.4(4) . 3
O2 Pb1 Pb1 96.30(6) 6_556 3
O1 Pb1 Pb1 36.8(4) . 3
O1 Pb1 Pb1 96.27(6) 6_556 3
O4 Pb1 Pb1 161.3(4) 3_556 3
O4 Pb1 Pb1 63.5(4) 3 3
Pb3 Pb1 Pb1 63.10(3) 3 3
Pb2 Pb1 Pb1 63.16(3) . 3
O2 Pb1 Pb1 96.30(6) . 3_556
O2 Pb1 Pb1 36.4(4) 6_556 3_556
O1 Pb1 Pb1 96.27(6) . 3_556
O1 Pb1 Pb1 36.8(4) 6_556 3_556
O4 Pb1 Pb1 63.5(4) 3_556 3_556
O4 Pb1 Pb1 161.3(4) 3 3_556
Pb3 Pb1 Pb1 63.10(3) 3 3_556
Pb2 Pb1 Pb1 63.16(3) . 3_556
Pb1 Pb1 Pb1 97.84(6) 3 3_556
O2 Pb1 Pb3 92.6(3) . 1_556
O2 Pb1 Pb3 32.06(16) 6_556 1_556
O1 Pb1 Pb3 148.29(16) . 1_556
O1 Pb1 Pb3 87.9(3) 6_556 1_556
O4 Pb1 Pb3 46.7(4) 3_556 1_556
O4 Pb1 Pb3 132.4(4) 3 1_556
Pb3 Pb1 Pb3 60.65(3) 3 1_556
Pb2 Pb1 Pb3 119.56(3) . 1_556
Pb1 Pb1 Pb3 123.75(4) 3 1_556
Pb1 Pb1 Pb3 56.40(3) 3_556 1_556
O2 Pb1 Pb3 32.06(16) . .
O2 Pb1 Pb3 92.6(3) 6_556 .
O1 Pb1 Pb3 87.9(3) . .
O1 Pb1 Pb3 148.29(16) 6_556 .
O4 Pb1 Pb3 132.4(4) 3_556 .
O4 Pb1 Pb3 46.7(4) 3 .
Pb3 Pb1 Pb3 60.65(3) 3 .
Pb2 Pb1 Pb3 119.56(3) . .
Pb1 Pb1 Pb3 56.40(3) 3 .
Pb1 Pb1 Pb3 123.75(4) 3_556 .
Pb3 Pb1 Pb3 94.72(5) 1_556 .
O1 Pb2 O1 78.5(5) 6_556 .
O1 Pb2 O3 75.6(6) 6_556 6_556
O1 Pb2 O3 116.7(3) . 6_556
O1 Pb2 O3 116.7(3) 6_556 .
O1 Pb2 O3 75.6(6) . .
O3 Pb2 O3 67.0(5) 6_556 .
O1 Pb2 O4 74.2(5) 6_556 .
O1 Pb2 O4 74.2(5) . .
O3 Pb2 O4 144.8(4) 6_556 .
O3 Pb2 O4 144.8(4) . .
O1 Pb2 Pb3 122.8(4) 6_556 3_455
O1 Pb2 Pb3 122.8(4) . 3_455
O3 Pb2 Pb3 47.2(4) 6_556 3_455
O3 Pb2 Pb3 47.2(4) . 3_455
O4 Pb2 Pb3 156.2(5) . 3_455
O1 Pb2 Pb1 39.3(2) 6_556 .
O1 Pb2 Pb1 39.3(2) . .
O3 Pb2 Pb1 99.3(3) 6_556 .
O3 Pb2 Pb1 99.3(3) . .
O4 Pb2 Pb1 67.2(5) . .
Pb3 Pb2 Pb1 136.61(5) 3_455 .
O1 Pb2 Pb2 32.7(4) 6_556 3_556
O1 Pb2 Pb2 96.38(6) . 3_556
O3 Pb2 Pb2 42.8(4) 6_556 3_556
O3 Pb2 Pb2 95.56(6) . 3_556
O4 Pb2 Pb2 105.4(3) . 3_556
Pb3 Pb2 Pb2 90.011(17) 3_455 3_556
Pb1 Pb2 Pb2 63.08(3) . 3_556
O1 Pb2 Pb2 96.38(6) 6_556 3
O1 Pb2 Pb2 32.7(4) . 3
O3 Pb2 Pb2 95.56(6) 6_556 3
O3 Pb2 Pb2 42.8(4) . 3
O4 Pb2 Pb2 105.4(3) . 3
Pb3 Pb2 Pb2 90.011(17) 3_455 3
Pb1 Pb2 Pb2 63.08(3) . 3
Pb2 Pb2 Pb2 97.59(7) 3_556 3
O1 Pb2 Pb1 33.6(2) 6_556 3_556
O1 Pb2 Pb1 95.6(4) . 3_556
O3 Pb2 Pb1 93.2(4) 6_556 3_556
O3 Pb2 Pb1 149.98(11) . 3_556
O4 Pb2 Pb1 51.66(16) . 3_556
Pb3 Pb2 Pb1 132.73(3) 3_455 3_556
Pb1 Pb2 Pb1 60.40(3) . 3_556
Pb2 Pb2 Pb1 56.39(3) 3_556 3_556
Pb2 Pb2 Pb1 123.48(4) 3 3_556
O1 Pb2 Pb1 95.6(4) 6_556 3
O1 Pb2 Pb1 33.6(2) . 3
O3 Pb2 Pb1 149.98(11) 6_556 3
O3 Pb2 Pb1 93.2(4) . 3
O4 Pb2 Pb1 51.66(16) . 3
Pb3 Pb2 Pb1 132.73(3) 3_455 3
Pb1 Pb2 Pb1 60.40(3) . 3
Pb2 Pb2 Pb1 123.48(4) 3_556 3
Pb2 Pb2 Pb1 56.39(3) 3 3
Pb1 Pb2 Pb1 94.54(5) 3_556 3
O2 Pb3 O2 78.2(4) 6 .
O2 Pb3 O3 116.6(3) 6 1_655
O2 Pb3 O3 75.4(6) . 1_655
O2 Pb3 O3 75.4(6) 6 6_655
O2 Pb3 O3 116.6(3) . 6_655
O3 Pb3 O3 67.5(5) 1_655 6_655
O2 Pb3 O4 74.3(5) 6 3
O2 Pb3 O4 74.3(5) . 3
O3 Pb3 O4 144.6(4) 1_655 3
O3 Pb3 O4 144.6(4) 6_655 3
O2 Pb3 Pb2 123.0(4) 6 3_655
O2 Pb3 Pb2 123.0(4) . 3_655
O3 Pb3 Pb2 47.6(4) 1_655 3_655
O3 Pb3 Pb2 47.6(4) 6_655 3_655
O4 Pb3 Pb2 155.8(5) 3 3_655
O2 Pb3 Pb1 39.2(2) 6 3
O2 Pb3 Pb1 39.2(2) . 3
O3 Pb3 Pb1 98.9(3) 1_655 3
O3 Pb3 Pb1 98.9(3) 6_655 3
O4 Pb3 Pb1 67.7(5) 3 3
Pb2 Pb3 Pb1 136.48(5) 3_655 3
O2 Pb3 Pb3 33.0(4) 6 3_554
O2 Pb3 Pb3 96.32(6) . 3_554
O3 Pb3 Pb3 95.56(6) 1_655 3_554
O3 Pb3 Pb3 42.4(4) 6_655 3_554
O4 Pb3 Pb3 105.7(3) 3 3_554
Pb2 Pb3 Pb3 89.989(17) 3_655 3_554
Pb1 Pb3 Pb3 63.02(3) 3 3_554
O2 Pb3 Pb3 96.32(6) 6 3
O2 Pb3 Pb3 33.0(4) . 3
O3 Pb3 Pb3 42.4(4) 1_655 3
O3 Pb3 Pb3 95.56(6) 6_655 3
O4 Pb3 Pb3 105.7(3) 3 3
Pb2 Pb3 Pb3 89.989(17) 3_655 3
Pb1 Pb3 Pb3 63.02(3) 3 3
Pb3 Pb3 Pb3 97.54(7) 3_554 3
O2 Pb3 Pb1 33.5(2) 6 1_554
O2 Pb3 Pb1 95.4(4) . 1_554
O3 Pb3 Pb1 149.83(11) 1_655 1_554
O3 Pb3 Pb1 92.7(4) 6_655 1_554
O4 Pb3 Pb1 51.88(16) 3 1_554
Pb2 Pb3 Pb1 132.64(3) 3_655 1_554
Pb1 Pb3 Pb1 60.49(3) 3 1_554
Pb3 Pb3 Pb1 56.33(3) 3_554 1_554
Pb3 Pb3 Pb1 123.51(4) 3 1_554
O2 Pb3 Pb1 95.4(4) 6 .
O2 Pb3 Pb1 33.5(2) . .
O3 Pb3 Pb1 92.7(4) 1_655 .
O3 Pb3 Pb1 149.83(11) 6_655 .
O4 Pb3 Pb1 51.88(16) 3 .
Pb2 Pb3 Pb1 132.64(3) 3_655 .
Pb1 Pb3 Pb1 60.49(3) 3 .
Pb3 Pb3 Pb1 123.51(4) 3_554 .
Pb3 Pb3 Pb1 56.33(3) 3 .
Pb1 Pb3 Pb1 94.72(5) 1_554 .
Pb2 O1 Pb2 114.5(9) 3 .
Pb2 O1 Pb1 114.48(7) 3 .
Pb2 O1 Pb1 103.51(6) . .
Pb2 O1 Pb1 103.51(6) 3 3
Pb2 O1 Pb1 114.48(7) . 3
Pb1 O1 Pb1 106.4(8) . 3
Pb3 O2 Pb3 114.0(8) . 3
Pb3 O2 Pb1 103.47(6) . 3
Pb3 O2 Pb1 114.43(7) 3 3
Pb3 O2 Pb1 114.43(7) . .
Pb3 O2 Pb1 103.47(6) 3 .
Pb1 O2 Pb1 107.1(8) 3 .
Pb3 O3 Pb3 95.2(8) 1_455 3_455
Pb3 O3 Pb2 85.24(5) 1_455 3
Pb3 O3 Pb2 179.6(8) 3_455 3
Pb3 O3 Pb2 179.6(8) 1_455 .
Pb3 O3 Pb2 85.24(5) 3_455 .
Pb2 O3 Pb2 94.4(8) 3 .
N1 O4 Pb3 113(2) . 3
N1 O4 Pb2 115(2) . .
Pb3 O4 Pb2 132.0(8) 3 .
N1 O4 Pb1 112.4(4) . 3_556
Pb3 O4 Pb1 81.4(4) 3 3_556
Pb2 O4 Pb1 80.8(4) . 3_556
N1 O4 Pb1 112.4(4) . 3
Pb3 O4 Pb1 81.4(4) 3 3
Pb2 O4 Pb1 80.8(4) . 3
Pb1 O4 Pb1 135.2(8) 3_556 3
O4 N1 O5 123(3) . .
O4 N1 O6 117(3) . .
O5 N1 O6 120(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.355(12) .
Pb1 O2 2.355(12) 6_556
Pb1 O1 2.367(12) .
Pb1 O1 2.367(12) 6_556
Pb1 O4 3.090(9) 3_556
Pb1 O4 3.090(9) 3
Pb1 Pb3 3.627(2) 3
Pb1 Pb2 3.632(2) .
Pb1 Pb1 3.790(2) 3
Pb1 Pb1 3.790(2) 3_556
Pb1 Pb3 3.8839(17) 1_556
Pb1 Pb3 3.8839(17) .
Pb2 O1 2.257(11) 6_556
Pb2 O1 2.257(11) .
Pb2 O3 2.589(17) 6_556
Pb2 O3 2.589(17) .
Pb2 O4 2.91(2) .
Pb2 Pb3 3.495(2) 3_455
Pb2 Pb2 3.798(2) 3_556
Pb2 Pb2 3.798(2) 3
Pb2 Pb1 3.8893(17) 3_556
Pb2 Pb1 3.8893(17) 3
Pb3 O2 2.264(11) 6
Pb3 O2 2.264(11) .
Pb3 O3 2.573(17) 1_655
Pb3 O3 2.573(17) 6_655
Pb3 O4 2.86(2) 3
Pb3 Pb2 3.495(2) 3_655
Pb3 Pb1 3.627(2) 3
Pb3 Pb3 3.799(2) 3_554
Pb3 Pb3 3.799(2) 3
Pb3 Pb1 3.8839(17) 1_554
O1 Pb2 2.257(11) 3
O1 Pb1 2.367(12) 3
O2 Pb3 2.264(11) 3
O2 Pb1 2.355(12) 3
O3 Pb3 2.573(17) 1_455
O3 Pb3 2.573(17) 3_455
O3 Pb2 2.589(17) 3
O4 N1 1.21(3) .
O4 Pb3 2.86(2) 3
O4 Pb1 3.090(9) 3_556
O4 Pb1 3.090(9) 3
O5 N1 1.25(4) .
O6 N1 1.30(4) .
