#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:20:03 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237343.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_7237343
loop_
_publ_author_name
'Hsu, Hsien-Yi'
'Ji, Li'
'Zhang, Chengxi'
'Mak, Chun Hong'
'Liu, Rugeng'
'Wang, Tie'
'Zou, Xingli'
'Leu, Shao-Yuan'
'Yu, Edward T.'
_publ_section_title
;
 Ultra-stable 2D layered methylammonium cadmium trihalide perovskite
 photoelectrodes
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11552
_journal_paper_doi               10.1039/C8TC02153H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C H3 N H3 1+, Cd 2+, 3 I 1-'
_chemical_formula_sum            'C H6 Cd I3 N'
_chemical_formula_weight         525.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.509(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0205(7)
_cell_length_b                   7.0051(4)
_cell_length_c                   14.6747(12)
_cell_measurement_reflns_used    2304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.66
_cell_volume                     927.25(12)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1654
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.640
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    12.253
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick.  Apex II release 2010, Bruker AXS, Inc.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.762
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.015
_refine_diff_density_min         -2.227
_refine_diff_density_rms         0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1654
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0596
_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)+(0.0680P)²+50.9167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1235
_reflns_number_total             1654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02153h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237343
_shelx_shelxl_version_number     2016/6
_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_res_file
;
TITL CdI-040516x2
    shelx.res
    created by SHELXL-2016/6 at 10:19:08 on 27-Apr-2018
CELL  0.71073   9.0205   7.0051  14.6747   90.000   90.509   90.000
ZERR     4.00   0.0007   0.0004   0.0012    0.000    0.007    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    CD   I    N
UNIT  4 24 4 12 4
MERG   2
isor .01 .02
FMAP   2
PLAN   20
ACTA
BOND   $H
LIST   4
temp -173
L.S.   4
WGHT    0.068000   50.916714
BASF   0.16284
FVAR       3.41545
N1    5    0.265311    0.204013    0.442330    11.00000    0.02265    0.02248 =
         0.01728   -0.00604    0.00504    0.00102
AFIX 137
H1A   2    0.320165    0.293160    0.472591    11.00000   -1.50000
H1B   2    0.289434    0.205105    0.382252    11.00000   -1.50000
H1C   2    0.284393    0.086503    0.466126    11.00000   -1.50000
AFIX   0
C1    1    0.103323    0.249062    0.452279    11.00000    0.03470    0.03839 =
         0.04355    0.00693   -0.00340    0.00462
AFIX 137
H1D   2    0.076865    0.245127    0.516878    11.00000   -1.50000
H1E   2    0.044323    0.154666    0.418579    11.00000   -1.50000
H1F   2    0.083181    0.376760    0.427866    11.00000   -1.50000
AFIX   0
I3    4    0.328605    0.705745    0.526643    11.00000    0.02281    0.01804 =
         0.01660   -0.00007    0.00003    0.00043
I2    4    0.622209    0.709686    0.791034    11.00000    0.02074    0.01891 =
         0.02064    0.00073   -0.00346   -0.00060
I1    4    0.117146    0.689049    0.806218    11.00000    0.02033    0.01475 =
         0.02268    0.00043    0.00640    0.00037
CD1   3    0.369035    0.593148    0.704956    11.00000    0.01902    0.01601 =
         0.01883    0.00012    0.00016    0.00021
HKLF    5




REM  CdI-040516x2
REM R1 =  0.0596 for    1235 Fo > 4sig(Fo)  and  0.0795 for all    1654 data
REM     58 parameters refined using     36 restraints

END

WGHT      0.0666     50.1122

REM Highest difference peak  4.015,  deepest hole -2.227,  1-sigma level  0.533
Q1    1   0.3953  0.7877  0.5765  11.00000  0.05    4.02
Q2    1   0.0570  0.8101  0.7461  11.00000  0.05    3.71
Q3    1   0.5637  0.7870  0.7540  11.00000  0.05    3.30
Q4    1   0.1636  0.8128  0.8562  11.00000  0.05    2.94
Q5    1   0.1746  0.4038  0.8509  11.00000  0.05    2.82
Q6    1   0.1325  0.5071  0.7948  11.00000  0.05    2.79
Q7    1   0.0749  0.4087  0.7450  11.00000  0.05    2.72
Q8    1   0.1145  0.4032  0.3002  11.00000  0.05    2.14
Q9    1   0.0923  0.2097  0.6146  11.00000  0.05    2.07
Q10   1   0.3873  0.4075  0.6838  11.00000  0.05    2.05
Q11   1   0.6603  0.7916  0.8556  11.00000  0.05    2.04
Q12   1   0.3695  0.8209  0.7033  11.00000  0.05    2.02
Q13   1   0.3222  0.8969  0.5277  11.00000  0.05    2.00
Q14   1   0.0970  0.1851  0.4261  11.00000  0.05    1.75
Q15   1  -0.1222  0.1938  0.4703  11.00000  0.05    1.63
Q16   1   0.3066  0.7884  0.4608  11.00000  0.05    1.61
Q17   1   0.4904  0.2744  0.3801  11.00000  0.05    1.59
Q18   1   0.1740 -0.0578  0.4685  11.00000  0.05    1.56
Q19   1   0.0587  0.0897  0.5628  11.00000  0.05    1.55
Q20   1   0.1821  0.6939  0.5844  11.00000  0.05    1.55
;
_shelx_res_checksum              81153
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
N1 N 0.2653(19) 0.204(3) 0.4423(12) 0.021(4) Uani 1 1 d . U
H1A H 0.320165 0.293160 0.472591 0.031 Uiso 1 1 calc R U
H1B H 0.289434 0.205105 0.382252 0.031 Uiso 1 1 calc R U
H1C H 0.284393 0.086503 0.466126 0.031 Uiso 1 1 calc R U
C1 C 0.103(3) 0.249(4) 0.4523(19) 0.039(6) Uani 1 1 d . U
H1D H 0.076865 0.245127 0.516878 0.058 Uiso 1 1 calc R U
H1E H 0.044323 0.154666 0.418579 0.058 Uiso 1 1 calc R U
H1F H 0.083181 0.376760 0.427866 0.058 Uiso 1 1 calc R U
I3 I 0.32860(15) 0.70574(19) 0.52664(9) 0.0192(4) Uani 1 1 d . U
I2 I 0.62221(14) 0.7097(2) 0.79103(9) 0.0201(4) Uani 1 1 d . U
I1 I 0.11715(14) 0.68905(19) 0.80622(9) 0.0192(4) Uani 1 1 d . U
Cd1 Cd 0.36904(16) 0.5931(2) 0.70496(10) 0.0180(4) Uani 1 1 d . U
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
N1 0.023(9) 0.022(9) 0.017(8) -0.006(7) 0.005(7) 0.001(7)
C1 0.035(12) 0.038(12) 0.044(13) 0.007(11) -0.003(10) 0.005(10)
I3 0.0228(7) 0.0180(7) 0.0166(7) -0.0001(5) 0.0000(5) 0.0004(5)
I2 0.0207(7) 0.0189(8) 0.0206(7) 0.0007(6) -0.0035(5) -0.0006(5)
I1 0.0203(7) 0.0147(7) 0.0227(7) 0.0004(6) 0.0064(5) 0.0004(5)
Cd1 0.0190(8) 0.0160(8) 0.0188(8) 0.0001(6) 0.0002(6) 0.0002(6)
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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 '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_3
C1 N1 H1A 109.5 .
C1 N1 H1B 109.5 .
H1A N1 H1B 109.5 .
C1 N1 H1C 109.5 .
H1A N1 H1C 109.5 .
H1B N1 H1C 109.5 .
N1 C1 H1D 109.5 .
N1 C1 H1E 109.5 .
H1D C1 H1E 109.5 .
N1 C1 H1F 109.5 .
H1D C1 H1F 109.5 .
H1E C1 H1F 109.5 .
Cd1 I1 Cd1 99.90(5) 2_556
I2 Cd1 I3 117.26(7) .
I2 Cd1 I1 111.21(6) .
I3 Cd1 I1 109.47(6) .
I2 Cd1 I1 106.77(6) 2_546
I3 Cd1 I1 103.66(6) 2_546
I1 Cd1 I1 107.78(6) 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.50(3) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 H1C 0.9100 .
C1 H1D 0.9800 .
C1 H1E 0.9800 .
C1 H1F 0.9800 .
I3 Cd1 2.754(2) .
I2 Cd1 2.725(2) .
I1 Cd1 2.8075(19) .
I1 Cd1 2.838(2) 2_556
