#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:57 +0300 (Sat, 06 May 2017) $
#$Revision: 196420 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/25/7042529.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_7042529
loop_
_publ_author_name
'Xue, Ying-Ying'
'Zhang, Li-Xia'
'Li, Shu-Ni'
'Jiang, Yu-Cheng'
'Hu, Man-Cheng'
'Zhai, Quan-Guo'
_publ_section_title
;
 Ionothermal synthesis of novel Pb-OH-Cu-X (X = Cl, Br and I) quaternary
 heterometallic frameworks with tunable optical properties.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5183
_journal_page_last               5188
_journal_paper_doi               10.1039/c7dt00712d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'Cu H2 I3 O2 Pb2'
_chemical_formula_weight         892.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   16.6743(15)
_cell_length_b                   20.8855(18)
_cell_length_c                   20.8865(19)
_cell_measurement_reflns_used    3424
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.964
_cell_measurement_theta_min      2.759
_cell_volume                     7273.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8811
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    49.377
_exptl_absorpt_correction_T_max  0.1101
_exptl_absorpt_correction_T_min  0.0602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.214
_refine_diff_density_min         -4.063
_refine_diff_density_rms         0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0456
_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)+(0.0590P)²+71.7119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                1320
_reflns_number_total             1610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00712d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7042527--7042529.cif.
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7042529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.54372(4) 0.37321(3) 0.78057(3) 0.0185(2) Uani 1 1 d .
Pb2 Pb 0.69893(4) 0.46743(3) 0.87193(3) 0.0205(2) Uani 1 1 d .
Cu1 Cu 0.3750 0.68117(15) 0.8750 0.0244(7) Uani 1 2 d S
Cu2 Cu 0.3750 0.54855(16) 0.8750 0.0253(7) Uani 1 2 d S
I1 I 0.37693(6) 0.47500(5) 0.97796(5) 0.0165(3) Uani 1 1 d .
I2 I 0.37730(6) 0.76547(6) 0.97161(5) 0.0175(3) Uani 1 1 d .
I3 I 0.50719(6) 0.61470(5) 0.86279(5) 0.0154(3) Uani 1 1 d .
O1 O 0.5601(6) 0.4405(6) 0.8741(4) 0.014(2) Uani 1 1 d U
H1 H 0.5297 0.4731 0.8735 0.016 Uiso 1 1 d R
O2 O 0.6848(6) 0.3738(4) 0.8095(6) 0.017(3) Uani 1 1 d .
H2 H 0.7160 0.3729 0.7773 0.020 Uiso 1 1 d R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0186(4) 0.0196(4) 0.0172(4) 0.0008(2) -0.0038(2) -0.0021(3)
Pb2 0.0199(4) 0.0105(4) 0.0311(4) 0.0000(2) -0.0004(3) -0.0069(3)
Cu1 0.0196(15) 0.0148(17) 0.0389(18) 0.000 0.0024(13) 0.000
Cu2 0.0201(15) 0.0181(17) 0.0378(17) 0.000 0.0014(13) 0.000
I1 0.0151(6) 0.0100(6) 0.0243(6) 0.0020(4) 0.0000(4) 0.0015(4)
I2 0.0185(6) 0.0144(6) 0.0195(6) -0.0018(4) -0.0007(4) -0.0009(4)
I3 0.0116(5) 0.0099(5) 0.0248(5) -0.0005(4) 0.0026(4) -0.0001(4)
O1 0.011(4) 0.013(4) 0.017(4) -0.001(3) -0.002(3) 0.007(3)
O2 0.016(5) 0.010(6) 0.025(6) 0.004(4) -0.007(5) 0.000(5)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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 O1 68.9(5) 4_556 .
O1 Pb1 O2 71.8(4) 4_556 .
O1 Pb1 O2 71.8(4) . .
O2 Pb2 O1 73.6(4) . .
O2 Pb2 O2 70.3(5) . 4_556
O1 Pb2 O2 72.9(4) . 4_556
I3 Cu1 I3 115.93(13) 3_556 .
I3 Cu1 I2 106.70(3) 3_556 .
I3 Cu1 I2 114.21(3) . .
I3 Cu1 I2 114.21(3) 3_556 3_556
I3 Cu1 I2 106.70(3) . 3_556
I2 Cu1 I2 97.80(11) . 3_556
I3 Cu1 Cu2 57.97(6) 3_556 .
I3 Cu1 Cu2 57.97(6) . .
I2 Cu1 Cu2 131.10(6) . .
I2 Cu1 Cu2 131.10(6) 3_556 .
I3 Cu2 I3 116.18(13) . 3_556
I3 Cu2 I1 103.77(3) . 3_556
I3 Cu2 I1 112.11(3) 3_556 3_556
I3 Cu2 I1 112.11(3) . .
I3 Cu2 I1 103.77(3) 3_556 .
I1 Cu2 I1 108.93(12) 3_556 .
I3 Cu2 Cu1 58.09(7) . .
I3 Cu2 Cu1 58.09(7) 3_556 .
I1 Cu2 Cu1 125.53(6) 3_556 .
I1 Cu2 Cu1 125.53(6) . .
Cu2 I3 Cu1 63.94(9) . .
Pb2 O1 Pb1 104.8(3) . 4_556
Pb2 O1 Pb1 103.4(3) . .
Pb1 O1 Pb1 109.5(5) 4_556 .
Pb2 O1 H1 112.9 . .
Pb1 O1 H1 112.8 4_556 .
Pb1 O1 H1 112.8 . .
Pb2 O2 Pb2 108.5(5) . 4_556
Pb2 O2 Pb1 103.8(4) . .
Pb2 O2 Pb1 103.8(4) 4_556 .
Pb2 O2 H2 113.3 . .
Pb2 O2 H2 113.2 4_556 .
Pb1 O2 H2 113.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.410(9) 4_556
Pb1 O1 2.421(10) .
Pb1 O2 2.429(10) .
Pb2 O2 2.362(10) .
Pb2 O1 2.383(10) .
Pb2 O2 2.396(10) 4_556
Cu1 I3 2.617(2) 3_556
Cu1 I3 2.617(2) .
Cu1 I2 2.678(2) .
Cu1 I2 2.678(2) 3_556
Cu1 Cu2 2.770(5) .
Cu2 I3 2.614(2) .
Cu2 I3 2.614(2) 3_556
Cu2 I1 2.643(2) 3_556
Cu2 I1 2.643(2) .
O1 Pb1 2.410(9) 4_556
O1 H1 0.8500 .
O2 Pb2 2.396(10) 4_556
O2 H2 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
I3 Cu1 Cu2 I3 180.0 3_556 .
I2 Cu1 Cu2 I3 -95.51(4) . .
I2 Cu1 Cu2 I3 84.49(4) 3_556 .
I3 Cu1 Cu2 I3 180.0 . 3_556
I2 Cu1 Cu2 I3 84.49(4) . 3_556
I2 Cu1 Cu2 I3 -95.51(4) 3_556 3_556
I3 Cu1 Cu2 I1 95.74(4) 3_556 3_556
I3 Cu1 Cu2 I1 -84.26(4) . 3_556
I2 Cu1 Cu2 I1 -179.77(4) . 3_556
I2 Cu1 Cu2 I1 0.23(4) 3_556 3_556
I3 Cu1 Cu2 I1 -84.26(4) 3_556 .
I3 Cu1 Cu2 I1 95.74(4) . .
I2 Cu1 Cu2 I1 0.23(4) . .
I2 Cu1 Cu2 I1 -179.77(4) 3_556 .
I3 Cu2 I3 Cu1 0.0 3_556 .
I1 Cu2 I3 Cu1 123.52(7) 3_556 .
I1 Cu2 I3 Cu1 -119.08(8) . .
I3 Cu1 I3 Cu2 0.0 3_556 .
I2 Cu1 I3 Cu2 124.68(8) . .
I2 Cu1 I3 Cu2 -128.46(7) 3_556 .
O2 Pb2 O1 Pb1 93.8(4) . 4_556
O2 Pb2 O1 Pb1 19.9(4) 4_556 4_556
O2 Pb2 O1 Pb1 -20.9(4) . .
O2 Pb2 O1 Pb1 -94.8(4) 4_556 .
O1 Pb1 O1 Pb2 97.5(3) 4_556 .
O2 Pb1 O1 Pb2 20.6(4) . .
O1 Pb1 O1 Pb1 -13.8(5) 4_556 4_556
O2 Pb1 O1 Pb1 -90.7(4) . 4_556
O1 Pb2 O2 Pb2 -89.1(4) . 4_556
O2 Pb2 O2 Pb2 -11.9(5) 4_556 4_556
O1 Pb2 O2 Pb1 20.9(4) . .
O2 Pb2 O2 Pb1 98.1(3) 4_556 .
O1 Pb1 O2 Pb2 -93.9(4) 4_556 .
O1 Pb1 O2 Pb2 -20.8(4) . .
O1 Pb1 O2 Pb2 19.5(4) 4_556 4_556
O1 Pb1 O2 Pb2 92.7(4) . 4_556
