#------------------------------------------------------------------------------
#$Date: 2016-03-05 09:19:20 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177688 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/84/7118491.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_7118491
loop_
_publ_author_name
'Eckhardt, Kai'
'Bon, Volodymyr'
'Getzschmann, Jürgen'
'Grothe, Julia'
'Wisser, Florian M.'
'Kaskel, Stefan'
_publ_section_title
;
 Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid
 organic-inorganic material as a potential absorber for photovoltaics.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3058
_journal_page_last               3060
_journal_paper_doi               10.1039/c5cc10455f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         (CH3NH3)3(Bi2I9)
_chemical_formula_sum            'C3 H18 Bi2 I9 N3'
_chemical_formula_weight         1656.26
_chemical_name_systematic        'Methyl Ammonium Bismuth iodide'
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.5843(12)
_cell_length_b                   8.5843(12)
_cell_length_c                   21.690(4)
_cell_measurement_reflns_used    342
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.35
_cell_volume                     1384.2(4)
_computing_cell_refinement       'X-Area (STOE)'
_computing_data_collection       'X-Area (STOE)'
_computing_data_reduction        'X-Area (STOE)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS2'
_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  0.0985
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.191
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    22.725
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'X-Area (STOE)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.974
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylformamide / Dichloromethan'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         764
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0453
_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)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                424
_reflns_number_total             764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc10455f2.cif
_cod_data_source_block           p63mmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118491.cif.
;
_cod_original_cell_volume        1384.2(5)
_cod_database_code               7118491
_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.
;
_shelx_estimated_absorpt_t_min   0.234
_shelx_estimated_absorpt_t_max   0.343
_shelxl_version_number           2013-4
_shelx_res_file
;
TITL p63mmc in P6(3)/mmc
CELL 0.71073   8.58430   8.58430  21.68950  90.0000  90.0000 120.0000
ZERR    2.00   0.00121   0.00121   0.00434   0.0000   0.0000   0.0000
LATT 1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -X, -Y, 0.5+Z
SYMM Y, -X+Y, 0.5+Z
SYMM X-Y, X, 0.5+Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SYMM -Y, -X, 0.5-Z
SYMM -X+Y, Y, 0.5-Z
SYMM X, X-Y, 0.5-Z
SFAC C  H  N  I  Bi
UNIT 6  36  6  18  4
L.S. 20
acta
BOND $H
FMAP 2
PLAN 10
dfix 1.45 0.001 c1 n1_$1
eqiv $1 x, y, 0.5-z
dfix 1.45 0.001 n2 c2
exyz c1 n1
eadp c1 n1
eadp n2 c2
dfix 0.95 0.01 c1 h1c
dang 1.5 0.01 h1c h1c_$2 h1c h1c_$3 h1c_$2 h1c_$3
eqiv $2 2-y, 1+x-y, z
eqiv $3 1-x+y, 2-x, z
dfix 0.95 0.01 c2 h2a c2 h2b c2 h2c
dang 1.5 h2a h2b h2b h2c h2a h2c
size 0.06 0.06 0.09
temp 23
WGHT    0.062300
FVAR       0.04226
BI1   5    0.666667    0.333333    0.155525    10.16667    0.05307    0.05307 =
         0.06321    0.00000    0.00000    0.02653
I1    4    0.498863   -0.002274    0.250000    10.25000    0.08373    0.04553 =
         0.08240    0.00000    0.00000    0.02276
I2    4    0.833183    0.666366    0.081327    10.50000    0.10226    0.07641 =
         0.10085    0.03024    0.01512    0.03821
PART   1
C1    1    1.000000    1.000000    0.216574    10.08333    0.29231    0.29231 =
         0.50749    0.00000    0.00000    0.14615
H1C   2    0.941743    0.883486    0.198807    10.50000   -1.50000
PART   2
N1    3    1.000000    1.000000    0.216574    10.08333    0.29231    0.29231 =
         0.50749    0.00000    0.00000    0.14615
PART   0
N2    3    0.333333   -0.333333    0.084622    10.16667    0.17260    0.17260 =
         0.31486    0.00000    0.00000    0.08630
H2N   2    0.275011   -0.449978    0.101796    10.50000   -1.50000
dfix 0.95 n2 h2n
dang 1.5 h2n h2n_$4 h2n h2n_$5 h2n_$4 h2n_$5
eqiv $4 -y, -1+x-y, z
eqiv $5 1-x+y, -x, z
C2    1    0.229908   -0.385046    0.027942    10.16667    0.17260    0.17260 =
         0.31486    0.00000    0.00000    0.08630
H2A   2    0.275143   -0.275143    0.005909    10.16667   -1.50000
H2B   2    0.275143   -0.449714    0.005910    10.16667   -1.50000
H2C   2    0.104787   -0.447606    0.018964    10.16667   -1.50000

HKLF 4

REM  p63mmc in P6(3)/mmc
REM R1 =  0.0453 for     424 Fo > 4sig(Fo)  and  0.0945 for all     764 data
REM     32 parameters refined using     16 restraints

END

WGHT      0.0623      0.0000

REM Highest difference peak  1.864,  deepest hole -1.515,  1-sigma level  0.290
Q1    1   0.6667  0.3333  0.1964  10.16667  0.05    1.86
Q2    1   0.5062  0.0125  0.2115  10.50000  0.05    0.90
Q3    1   0.3333 -0.3333  0.2040  10.16667  0.05    0.80
Q4    1   0.8212  0.6424  0.1960  10.50000  0.05    0.79
Q5    1   0.6991  0.3981  0.1174  10.50000  0.05    0.69
Q6    1   0.1423 -0.7154  0.0327  10.50000  0.05    0.62
Q7    1   0.3333 -0.3333 -0.0391  10.16667  0.05    0.60
Q8    1   1.0000  1.0000  0.1251  10.16667  0.05    0.54
Q9    1   0.3333 -0.3333  0.1146  10.16667  0.05    0.51
Q10   1  -0.0239 -0.5119  0.1181  10.50000  0.05    0.48
;
_shelx_res_checksum              77112
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.6667 0.3333 0.15552(5) 0.0564(4) Uani 1 6 d S T P . .
I1 I 0.49886(11) -0.0023(2) 0.2500 0.0748(5) Uani 1 4 d S T P . .
I2 I 0.83318(10) 0.6664(2) 0.08133(7) 0.0960(5) Uani 1 2 d S T P . .
C1 C 1.0000 1.0000 0.21657(2) 0.36(10) Uani 0.5 6 d DS T P A 1
H1C H 0.9417(2) 0.8835(5) 0.1988(12) 0.546 Uiso 1 2 d DS U P B 1
N1 N 1.0000 1.0000 0.21657(2) 0.36(10) Uani 0.5 6 d S T P C 2
N2 N 0.3333 -0.3333 0.0846(15) 0.22(3) Uani 1 6 d DS T P . .
H2N H 0.2750(9) -0.4500(18) 0.102(3) 0.330 Uiso 1 2 d DS U P . .
C2 C 0.230(7) -0.385(3) 0.0279(16) 0.22(3) Uani 0.3333 2 d DS T P . .
H2A H 0.275(10) -0.275(10) 0.006(7) 0.330 Uiso 0.3333 2 d DS U P . .
H2B H 0.275(10) -0.45(2) 0.006(7) 0.330 Uiso 0.3333 2 d DS U P . .
H2C H 0.105(5) -0.448(2) 0.019(6) 0.330 Uiso 0.3333 2 d DS U P . .
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
Bi1 0.0531(4) 0.0531(4) 0.0632(6) 0.000 0.000 0.0265(2)
I1 0.0837(9) 0.0455(8) 0.0824(10) 0.000 0.000 0.0228(4)
I2 0.1023(8) 0.0764(9) 0.1008(9) 0.0302(8) 0.0151(4) 0.0382(4)
C1 0.29(6) 0.29(6) 0.5(3) 0.000 0.000 0.15(3)
N1 0.29(6) 0.29(6) 0.5(3) 0.000 0.000 0.15(3)
N2 0.17(3) 0.17(3) 0.31(10) 0.000 0.000 0.086(16)
C2 0.17(3) 0.17(3) 0.31(10) 0.000 0.000 0.086(16)
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
I2 Bi1 I2 93.12(5) 3_665 2_655
I2 Bi1 I2 93.12(5) 3_665 .
I2 Bi1 I2 93.12(5) 2_655 .
I2 Bi1 I1 91.26(3) 3_665 2_655
I2 Bi1 I1 173.63(5) 2_655 2_655
I2 Bi1 I1 91.26(3) . 2_655
I2 Bi1 I1 173.63(5) 3_665 3_665
I2 Bi1 I1 91.26(3) 2_655 3_665
I2 Bi1 I1 91.26(3) . 3_665
I1 Bi1 I1 84.02(4) 2_655 3_665
I2 Bi1 I1 91.26(3) 3_665 .
I2 Bi1 I1 91.26(3) 2_655 .
I2 Bi1 I1 173.63(5) . .
I1 Bi1 I1 84.02(4) 2_655 .
I1 Bi1 I1 84.02(4) 3_665 .
Bi1 I1 Bi1 78.79(5) . 16_556
C1 C1 H1C 114.0(15) 16_556 .
C2 N2 C2 55(4) 3_655 2_545
C2 N2 C2 55(4) 3_655 .
C2 N2 C2 55(4) 2_545 .
C2 N2 H2N 145(4) 3_655 .
C2 N2 H2N 95(3) 2_545 .
C2 N2 H2N 95(3) . .
C2 C2 C2 59.999(4) 2_545 3_655
C2 C2 N2 63(2) 2_545 .
C2 C2 N2 63(2) 3_655 .
C2 C2 H2A 95(8) 2_545 .
C2 C2 H2A 46(4) 3_655 .
N2 C2 H2A 104(7) . .
C2 C2 H2B 46(4) 2_545 .
C2 C2 H2B 95(8) 3_655 .
N2 C2 H2B 104(7) . .
H2A C2 H2B 104(4) . .
C2 C2 H2C 148(3) 2_545 .
C2 C2 H2C 148(3) 3_655 .
N2 C2 H2C 134(10) . .
H2A C2 H2C 104(4) . .
H2B C2 H2C 104(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 I2 2.9529(15) 3_665
Bi1 I2 2.9529(15) 2_655
Bi1 I2 2.9529(15) .
Bi1 I1 3.2286(15) 2_655
Bi1 I1 3.2286(15) 3_665
Bi1 I1 3.2286(15) .
I1 Bi1 3.2286(15) 16_556
C1 C1 1.4500(11) 16_556
C1 H1C 0.948(10) .
N2 C2 1.4500(10) 3_655
N2 C2 1.4500(10) 2_545
N2 C2 1.4500(10) .
N2 H2N 0.94(2) .
C2 C2 1.33(9) 2_545
C2 C2 1.33(9) 3_655
C2 H2A 0.950(10) .
C2 H2B 0.950(10) .
C2 H2C 0.950(10) .
