#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:40:45 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/72/7237225.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_7237225
loop_
_publ_author_name
'Ju, Dianxing'
'Jiang, Xiaomei'
'Xiao, Hang'
'Chen, Xi'
'Hu, Xiaobo'
'Tao, Xutang'
_publ_section_title
;
 Narrow band gap and high mobility of lead-free perovskite single crystal
 Sn-doped MA3Sb2I9
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20753
_journal_paper_doi               10.1039/C8TA08315K
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C3 H18 I9 N3 Sb2'
_chemical_formula_weight         1409.64
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.5508(10)
_cell_length_b                   8.5508(10)
_cell_length_c                   21.530(3)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.75
_cell_volume                     1363.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15087
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    12.152
_exptl_absorpt_correction_T_max  0.197
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.089
_refine_diff_density_max         2.248
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0373
_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)+(0.0860P)²+1.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                537
_reflns_number_total             642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta08315k2.cif
_cod_data_source_block           x1_CCDC1
_cod_original_cell_volume        1363.3(4)
_cod_database_code               7237225
_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.
;
_shelx_estimated_absorpt_t_min   0.171
_shelx_estimated_absorpt_t_max   0.294
_shelx_res_file
;

    x1.res created by SHELXL-2014/7

TITL x1_a.res in P6(3)/mmc
CELL  0.71073   8.5508   8.5508  21.5301   90.000   90.000  120.000
ZERR    3.000   0.0010   0.0010   0.0025    0.000    0.000    0.000
LATT 1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -X, -Y, 1/2+Z
SYMM Y, -X+Y, 1/2+Z
SYMM X-Y, X, 1/2+Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SYMM -Y, -X, 1/2-Z
SYMM -X+Y, Y, 1/2-Z
SYMM X, X-Y, 1/2-Z
SFAC C  H  N  Sb I
UNIT 9  54  9  6  27
L.S. 50
ACTA
BOND
FMAP 2
PLAN 5
SIZE 0.089 0.145 0.15
TEMP 23.000
WGHT    0.086000    1.394000
FVAR       0.04770
SB1   4    0.333333    0.666667    0.655236    10.16667    0.03996    0.03996 =
         0.04236    0.00000    0.00000    0.01998
I002  5    0.500960    0.499040    0.750000    10.25000    0.07145    0.07145 =
         0.06855    0.00000    0.00000    0.05463
I003  5    0.169772    0.830228    0.582298    10.50000    0.08456    0.08456 =
         0.07024    0.01257   -0.01257    0.05537
C     1    0.666667    0.333333    0.898519    10.16667    0.11733    0.11733 =
         0.30651    0.00000    0.00000    0.05867
HKLF 4

REM  x1_a.res in P6(3)/mmc
REM R1 =  0.0373 for     537 Fo > 4sig(Fo)  and  0.0448 for all     644 data
REM     17 parameters refined using      0 restraints

END

WGHT      0.0860      1.3941

REM Highest difference peak  2.248,  deepest hole -0.791,  1-sigma level  0.222
Q1    1   0.0000  1.0000  0.7263  10.16667  0.05    2.25
Q2    1   0.6227  0.2455  0.9391  10.50000  0.05    1.16
Q3    1   0.6667  0.3333  0.9528  10.16667  0.05    1.15
Q4    1   0.7171  0.4342  0.9263  10.50000  0.05    1.09
Q5    1   0.2166  0.7834  0.5667  10.50000  0.05    0.47
;
_shelx_res_checksum              41029
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
Sb1 Sb 0.3333 0.6667 0.65524(4) 0.0408(4) Uani 1 6 d S T P
I002 I 0.50096(5) 0.49904(5) 0.7500 0.0621(4) Uani 1 4 d S T P
I003 I 0.16977(5) 0.83023(5) 0.58230(4) 0.0740(4) Uani 1 2 d S T P
C C 0.6667 0.3333 0.899(3) 0.18(2) Uani 1 6 d S T 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
Sb1 0.0400(5) 0.0400(5) 0.0424(6) 0.000 0.000 0.0200(2)
I002 0.0714(6) 0.0714(6) 0.0686(7) 0.000 0.000 0.0546(6)
I003 0.0846(6) 0.0846(6) 0.0702(6) 0.01257(17) -0.01257(17) 0.0554(5)
C 0.12(2) 0.12(2) 0.31(6) 0.000 0.000 0.059(10)
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'
Sb Sb -0.5866 1.5461 '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'
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
I003 Sb1 I003 93.22(3) 2_665 3_565
I003 Sb1 I003 93.22(3) 2_665 .
I003 Sb1 I003 93.22(3) 3_565 .
I003 Sb1 I002 173.54(3) 2_665 2_665
I003 Sb1 I002 91.216(16) 3_565 2_665
I003 Sb1 I002 91.217(16) . 2_665
I003 Sb1 I002 91.217(16) 2_665 .
I003 Sb1 I002 91.217(16) 3_565 .
I003 Sb1 I002 173.54(3) . .
I002 Sb1 I002 83.99(2) 2_665 .
I003 Sb1 I002 91.216(16) 2_665 3_565
I003 Sb1 I002 173.54(3) 3_565 3_565
I003 Sb1 I002 91.217(16) . 3_565
I002 Sb1 I002 83.99(2) 2_665 3_565
I002 Sb1 I002 83.99(2) . 3_565
Sb1 I002 Sb1 78.83(3) 16_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 I003 2.8869(8) 2_665
Sb1 I003 2.8869(8) 3_565
Sb1 I003 2.8869(8) .
Sb1 I002 3.2134(9) 2_665
Sb1 I002 3.2134(9) .
Sb1 I002 3.2134(9) 3_565
I002 Sb1 3.2134(9) 16_557
