#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/26/4002680.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_4002680
loop_
_publ_author_name
'Hamdeh, Umar H.'
'Nelson, Rainie D.'
'Ryan, Bradley J.'
'Bhattacharjee, Ujjal'
'Petrich, Jacob W.'
'Panthani, Matthew G.'
_publ_section_title
;
 Solution-Processed BiI3Thin Films for Photovoltaic Applications: Improved
 Carrier Collection via Solvent Annealing
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6567
_journal_paper_doi               10.1021/acs.chemmater.6b02347
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety
;
Bi7 I24, 3(Na), 12(C4 H8 O)
;
_chemical_formula_sum            'C48 H96 Bi7 I24 Na3 O12'
_chemical_formula_weight         5442.67
_chemical_name_common            Pan004
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.880(3)
_cell_length_b                   27.880(3)
_cell_length_c                   16.0459(18)
_cell_measurement_reflns_used    6820
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.1645
_cell_measurement_theta_min      2.5306
_cell_volume                     10801(2)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56119
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    13.706
_exptl_absorpt_correction_T_max  0.05
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7098
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         2.048
_refine_diff_density_min         -2.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1147P)²+750.8187P] where P=(Fo²+2Fc²)/3'
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                2178
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm6b02347_si_002.cif
_cod_data_source_block           Pan004
_cod_depositor_comments
;

2023-09-06
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        10801.(3)
_cod_database_code               4002680
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
Bi Bi1 0.3333 0.6667 0.1667 0.0272(2) Uani d T P S 1
Bi Bi2 0.50444(2) 0.83777(2) 0.1667 0.03915(18) Uani d T P S 1
I I1 0.43662(3) 0.71831(2) 0.28005(5) 0.0340(2) Uani d T P S 1
I I3 0.55021(5) 0.77511(2) 0.06200(7) 0.0536(3) Uani d T P S 1
I I4 0.59416(4) 0.88278(4) 0.28207(6) 0.0702(3) Uani d . . . 1
Na Na1 0.5276(5) 0.8610(5) 0.6667 0.054(3) Uani d T P S 0.5
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
I1 Bi1 I1 26_455 2_665 179.999(12)
I1 Bi1 I1 26_455 . 91.21(2)
I1 Bi1 I1 2_665 . 88.79(2)
I1 Bi1 I1 26_455 3_565 91.21(2)
I1 Bi1 I1 2_665 3_565 88.80(2)
I1 Bi1 I1 . 3_565 88.79(2)
I1 Bi1 I1 26_455 25_565 88.80(2)
I1 Bi1 I1 2_665 25_565 91.20(2)
I1 Bi1 I1 . 25_565 180.0
I1 Bi1 I1 3_565 25_565 91.21(2)
I1 Bi1 I1 26_455 27 88.80(2)
I1 Bi1 I1 2_665 27 91.20(2)
I1 Bi1 I1 . 27 91.21(2)
I1 Bi1 I1 3_565 27 180.0
I1 Bi1 I1 25_565 27 88.79(2)
I4 Bi2 I4 10_455 . 97.55(4)
I4 Bi2 I3 10_455 . 91.03(3)
I4 Bi2 I3 . . 94.68(3)
I4 Bi2 I3 10_455 27 94.68(3)
I4 Bi2 I3 . 27 91.02(3)
I3 Bi2 I3 . 27 171.34(4)
I4 Bi2 I1 10_455 . 170.93(3)
I4 Bi2 I1 . . 91.11(3)
I3 Bi2 I1 . . 85.57(2)
I3 Bi2 I1 27 . 87.82(3)
I4 Bi2 I1 10_455 27 91.10(3)
I4 Bi2 I1 . 27 170.94(3)
I3 Bi2 I1 . 27 87.82(3)
I3 Bi2 I1 27 27 85.56(2)
I1 Bi2 I1 . 27 80.39(3)
Bi1 I1 Bi2 . 26_455 94.20(2)
Bi1 I1 Bi2 . . 94.20(2)
Bi2 I1 Bi2 26_455 . 88.52(2)
Bi2 I3 Bi2 26_455 . 99.74(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Bi1 I1 26_455 3.0867(8)
Bi1 I1 2_665 3.0869(8)
Bi1 I1 . 3.0869(8)
Bi1 I1 3_565 3.0870(8)
Bi1 I1 25_565 3.0870(8)
Bi1 I1 27 3.0870(8)
Bi2 I4 10_455 2.8498(9)
Bi2 I4 . 2.8499(9)
Bi2 I3 . 3.1195(7)
Bi2 I3 27 3.1195(7)
Bi2 I1 . 3.4176(8)
Bi2 I1 27 3.4177(8)
I1 Bi2 26_455 3.4174(8)
I3 Bi2 26_455 3.1194(7)
