#------------------------------------------------------------------------------
#$Date: 2017-11-07 02:28:15 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002853.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_4002853
loop_
_publ_author_name
'Zhao, Jing'
'Islam, Saiful M.'
'Hao, Shiqiang'
'Tan, Gangjian'
'Su, Xianli'
'Chen, Haijie'
'Lin, Wenwen'
'Li, Rukang'
'Wolverton, Chris'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their
 Thermoelectric Properties
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8494
_journal_paper_doi               10.1021/acs.chemmater.7b03328
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         '0.5(Bi8.08 Cd1.97 Pb1.92 Se16)'
_chemical_formula_sum            'Bi4.04 Cd0.99 Pb0.96 Se8'
_chemical_formula_weight         1785.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2017-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.713(3)
_cell_length_b                   4.1665(8)
_cell_length_c                   15.228(3)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.97
_cell_volume                     784.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3751
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.132
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    75.210
_exptl_absorpt_correction_T_max  0.3255
_exptl_absorpt_correction_T_min  0.0439
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.555
_exptl_crystal_description       cube
_exptl_crystal_F_000             1467
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.393
_refine_diff_density_min         -2.582
_refine_diff_density_rms         0.497
_refine_ls_extinction_coef       0.00095(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+32.0254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1026
_reflns_number_total             1195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm7b03328_si_002.cif
_cod_data_source_block           CdPbBi4Se8
_cod_depositor_comments
'Adding full bibliography for 4002852--4002853.cif.'
_cod_database_code               4002853
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Shared sites
{Pb1, Cd1}
{Cd3, Bi3}
{Bi2, Cd2}
2. Uiso/Uaniso restraints and constraints
Uanis(Cd3) = Uanis(Bi3)
Uanis(Pb1) = Uanis(Cd1)
Uanis(Bi2) = Uanis(Cd2)
3. Others
 Fixed Sof: Pb1(0.24) Cd1(0.02) Bi2(0.48) Cd2(0.02) Cd3(0.2065) Bi3(0.03)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pb1 Pb 0.0000 0.5000 0.5000 0.0266(2) Uani 0.96 4 d S T P
Cd1 Cd 0.0000 0.5000 0.5000 0.0266(2) Uani 0.08 4 d S T P
Bi2 Bi -0.34935(5) -0.5000 0.36524(5) 0.0241(2) Uani 0.96 2 d S T P
Cd2 Cd -0.34935(5) -0.5000 0.36524(5) 0.0241(2) Uani 0.04 2 d S T P
Bi1 Bi -0.21373(6) -1.0000 0.14103(6) 0.0372(2) Uani 1 2 d S T P
Cd3 Cd -0.5000 -0.5000 0.0000 0.0260(3) Uani 0.826 4 d S T P
Bi3 Bi -0.5000 -0.5000 0.0000 0.0260(3) Uani 0.12 4 d S T P
Se1 Se -0.16542(12) 0.0000 0.43274(12) 0.0219(3) Uani 1 2 d S T P
Se2 Se -0.00493(12) 0.5000 0.30631(12) 0.0243(3) Uani 1 2 d S T P
Se3 Se -0.33333(14) -0.5000 0.17993(13) 0.0276(4) Uani 1 2 d S T P
Se4 Se -0.37855(12) -1.0000 -0.04387(12) 0.0205(3) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Se Se -0.0929 2.2259 '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
Se1 Pb1 Se1 180.0 . 5_566
Se1 Pb1 Se1 88.99(5) 5_566 1_565
Se1 Pb1 Se1 91.01(5) . 1_565
Se1 Pb1 Se1 88.99(5) . 5_556
Se1 Pb1 Se1 91.01(5) 5_566 5_556
Se1 Pb1 Se1 180.0 5_556 1_565
Se1 Pb1 Se2 88.27(4) 5_556 5_566
Se1 Pb1 Se2 91.73(4) . 5_566
Se1 Pb1 Se2 88.27(4) 1_565 .
Se1 Pb1 Se2 91.73(4) 5_566 .
Se1 Pb1 Se2 88.27(4) 5_566 5_566
Se1 Pb1 Se2 91.73(4) 5_556 .
Se1 Pb1 Se2 91.73(4) 1_565 5_566
Se1 Pb1 Se2 88.27(4) . .
Se2 Pb1 Se2 180.00(6) . 5_566
Se1 Bi2 Se1 84.93(4) 1_545 .
Se1 Bi2 Se1 88.54(5) 7_446 1_545
Se1 Bi2 Se1 88.54(5) 7_446 .
Se2 Bi2 Se1 90.27(4) 3_445 .
Se2 Bi2 Se1 175.17(3) 3_435 .
Se2 Bi2 Se1 91.91(5) 3_435 7_446
Se2 Bi2 Se1 91.91(5) 3_445 7_446
Se2 Bi2 Se1 175.17(3) 3_445 1_545
Se2 Bi2 Se1 90.27(4) 3_435 1_545
Se2 Bi2 Se2 94.53(5) 3_435 3_445
Se2 Bi2 Se3 93.10(5) 3_435 .
Se2 Bi2 Se3 93.10(5) 3_445 .
Se3 Bi2 Se1 172.61(5) . 7_446
Se3 Bi2 Se1 86.01(5) . 1_545
Se3 Bi2 Se1 86.01(5) . .
Se3 Bi1 Se3 93.21(5) 1_545 .
Se3 Bi1 Se4 165.43(6) . 7_425
Se3 Bi1 Se4 165.43(6) 1_545 7_435
Se3 Bi1 Se4 89.89(4) 1_545 7_425
Se3 Bi1 Se4 89.89(4) . 7_435
Se4 Bi1 Se3 85.45(5) . 1_545
Se4 Bi1 Se3 85.45(5) . .
Se4 Bi1 Se4 80.60(4) . 7_425
Se4 Bi1 Se4 80.60(4) . 7_435
Se4 Bi1 Se4 83.72(4) 7_425 7_435
Se3 Cd3 Se3 180.0 . 5_445
Se3 Cd3 Se4 85.16(4) . 1_565
Se3 Cd3 Se4 85.16(4) 5_445 5_435
Se3 Cd3 Se4 94.84(4) 5_445 1_565
Se3 Cd3 Se4 94.84(4) . 5_435
Se3 Cd3 Se4 94.84(4) . 5_445
Se3 Cd3 Se4 85.16(4) 5_445 5_445
Se3 Cd3 Se4 85.17(4) . .
Se3 Cd3 Se4 94.83(4) 5_445 .
Se4 Cd3 Se4 180.00(6) 5_435 1_565
Se4 Cd3 Se4 91.08(4) 5_435 5_445
Se4 Cd3 Se4 180.0 . 5_445
Se4 Cd3 Se4 88.92(4) 1_565 5_445
Se4 Cd3 Se4 91.08(4) . 1_565
Se4 Cd3 Se4 88.92(4) . 5_435
Pb1 Se1 Pb1 91.01(5) . 1_545
Pb1 Se1 Cd1 91.0 . 1_545
Pb1 Se1 Bi2 91.99(2) . 1_565
Pb1 Se1 Bi2 86.66(4) . 7_446
Pb1 Se1 Bi2 86.66(4) 1_545 7_446
Pb1 Se1 Bi2 176.36(5) 1_545 1_565
Pb1 Se1 Bi2 176.36(5) . .
Pb1 Se1 Bi2 91.99(2) 1_545 .
Pb1 Se1 Cd2 86.66(4) 1_545 7_446
Pb1 Se1 Cd2 91.99(2) . 1_565
Pb1 Se1 Cd2 176.36(5) 1_545 1_565
Pb1 Se1 Cd2 86.66(4) . 7_446
Cd1 Se1 Pb1 0.0 1_545 1_545
Cd1 Se1 Bi2 91.99(2) 1_545 .
Cd1 Se1 Bi2 86.66(4) 1_545 7_446
Cd1 Se1 Bi2 176.36(5) 1_545 1_565
Cd1 Se1 Cd2 86.66(4) 1_545 7_446
Cd1 Se1 Cd2 176.36(5) 1_545 1_565
Bi2 Se1 Bi2 91.46(5) 7_446 .
Bi2 Se1 Bi2 84.93(4) . 1_565
Bi2 Se1 Bi2 91.46(5) 7_446 1_565
Bi2 Se1 Cd2 91.46(5) 7_446 1_565
Bi2 Se1 Cd2 0.00(3) 1_565 1_565
Bi2 Se1 Cd2 84.9 . 1_565
Cd2 Se1 Bi2 91.5 7_446 1_565
Cd2 Se1 Bi2 91.5 7_446 .
Cd2 Se1 Bi2 0.0 7_446 7_446
Cd2 Se1 Cd2 91.46(5) 7_446 1_565
Bi2 Se2 Pb1 89.65(5) 3_565 .
Bi2 Se2 Pb1 89.65(5) 3 .
Bi2 Se2 Bi2 94.53(5) 3_565 3
Bi2 Se2 Cd2 94.53(5) 3_565 3
Cd2 Se2 Pb1 89.65(5) 3 .
Cd2 Se2 Pb1 89.65(5) 3_565 .
Cd2 Se2 Bi2 0.0 3_565 3_565
Cd2 Se2 Bi2 94.5 3_565 3
Cd2 Se2 Bi2 0.0 3 3
Cd2 Se2 Cd2 94.53(5) 3_565 3
Bi1 Se3 Bi2 119.17(5) 1_565 .
Bi1 Se3 Bi2 119.17(5) . .
Bi1 Se3 Bi1 93.21(5) . 1_565
Cd3 Se3 Bi2 126.50(6) . .
Cd3 Se3 Bi1 95.70(5) . 1_565
Cd3 Se3 Bi1 95.70(5) . .
Bi1 Se4 Bi1 99.40(4) . 7_435
Bi1 Se4 Bi1 99.40(4) . 7_425
Bi1 Se4 Bi1 83.72(4) 7_425 7_435
Bi1 Se4 Cd3 93.66(4) . 1_545
Bi1 Se4 Cd3 93.66(4) . .
Bi1 Se4 Bi3 93.66(4) . 1_545
Cd3 Se4 Bi1 166.58(6) 1_545 7_435
Cd3 Se4 Bi1 91.16(2) 1_545 7_425
Cd3 Se4 Bi1 91.16(2) . 7_435
Cd3 Se4 Bi1 166.58(6) . 7_425
Cd3 Se4 Cd3 91.08(4) 1_545 .
Bi3 Se4 Bi1 91.16(2) 1_545 7_425
Bi3 Se4 Bi1 166.58(6) 1_545 7_435
Bi3 Se4 Cd3 0.0 1_545 1_545
Bi3 Se4 Cd3 91.1 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Se1 2.9206(12) .
Pb1 Se1 2.9206(11) 1_565
Pb1 Se1 2.9206(12) 5_566
Pb1 Se1 2.9206(11) 5_556
Pb1 Se2 2.9210(18) .
Pb1 Se2 2.9211(18) 5_566
Bi2 Se1 3.0855(13) .
Bi2 Se1 3.0855(13) 1_545
Bi2 Se1 2.9946(19) 7_446
Bi2 Se2 2.8363(12) 3_445
Bi2 Se2 2.8363(12) 3_435
Bi2 Se3 2.9234(19) .
Bi1 Se3 2.8669(13) 1_545
Bi1 Se3 2.8669(13) .
Bi1 Se4 2.747(2) .
Bi1 Se4 3.1219(13) 7_435
Bi1 Se4 3.1219(13) 7_425
Cd3 Se3 2.707(2) .
Cd3 Se3 2.707(2) 5_445
Cd3 Se4 2.9189(11) .
Cd3 Se4 2.9189(11) 5_445
Cd3 Se4 2.9189(11) 5_435
Cd3 Se4 2.9189(11) 1_565
Se1 Pb1 2.9206(11) 1_545
Se1 Cd1 2.9206(11) 1_545
Se1 Bi2 3.0855(13) 1_565
Se1 Bi2 2.9945(19) 7_446
Se1 Cd2 2.9945(19) 7_446
Se1 Cd2 3.0855(13) 1_565
Se2 Bi2 2.8364(12) 3
Se2 Bi2 2.8364(12) 3_565
Se2 Cd2 2.8364(12) 3
Se2 Cd2 2.8364(12) 3_565
Se3 Bi1 2.8669(13) 1_565
Se4 Bi1 3.1219(13) 7_435
Se4 Bi1 3.1219(13) 7_425
Se4 Cd3 2.9189(11) 1_545
Se4 Bi3 2.9189(11) 1_545
