#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:20:03 +0100 (Sun 24 de Nov de 2019) $
#$Revision: 237615 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/73/7237342.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_7237342
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         'C4 H32 Cd2 Cl8 n$'
_chemical_formula_sum            'C4 H32 Cd2 Cl8 N4'
_chemical_formula_weight         644.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   difmap
_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
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.227(3)
_cell_length_b                   5.227(3)
_cell_length_c                   19.416(15)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      4.03
_cell_volume                     530.5(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       'π and ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2982
_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         27.890
_diffrn_reflns_theta_min         2.098
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.434
_refine_diff_density_min         -3.031
_refine_diff_density_rms         0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         229
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0777
_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)+58.1415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                228
_reflns_number_total             229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02153h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        530.5(7)
_cod_database_code               7237342
_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_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_file
;
TITL shelx     A b a 2      R = 0.06  New: I4/mmm
    shelx.res
    created by SHELXL-2016/6 at 17:18:45 on 27-Apr-2018
CELL  0.71073   5.2270   5.2270  19.4160   90.000   90.000   90.000
ZERR     1.00   0.0030   0.0030   0.0150    0.000    0.000    0.000
LATT   2
SYMM  - Y,   X,   Z
SYMM  - X, - Y,   Z
SYMM    Y, - X,   Z
SYMM    X, - Y, - Z
SYMM    Y,   X, - Z
SYMM  - X,   Y, - Z
SYMM  - Y, - X, - Z
SFAC  C    H    CD   CL   N
UNIT  4 32 2 8 4
MERG   2
isor .01 .02
FMAP   2
PLAN   20
size .04 .12 .17
ACTA
rigu
BOND   $H
CONF
L.S.  10
TEMP  -173.00
WGHT    0.000000   58.141499
FVAR       0.54845
CD1   3    1.000000    1.000000    0.500000    10.06250    0.00956    0.00956 =
         0.01044    0.00000    0.00000    0.00000
CL1   4    1.000000    0.500000    0.500000    10.12500    0.09712    0.03089 =
         0.13372    0.00000    0.00000    0.00000
CL2   4    1.000000    1.000000    0.368619    10.12500    0.12982    0.12982 =
         0.01194    0.00000    0.00000    0.00000
N1    5    0.500000    0.500000    0.618753    10.12500    0.07492    0.07492 =
         0.03994    0.00000    0.00000    0.00000
AFIX   3
H1A   2    0.500000    0.618000    0.595453    10.50000   -1.20000
AFIX   0
C1    1    0.500000    0.500000    0.687466    10.12500    0.08965    0.08965 =
         0.04222    0.00000    0.00000    0.00000

HKLF    4  1.0  0.50  0.00 -0.50  0.50  0.00  0.50  0.00 -1.00  0.00




REM  shelx     A b a 2      R = 0.06  New: I4/mmm
REM R1 =  0.0777 for     228 Fo > 4sig(Fo)  and  0.0792 for all     229 data
REM     15 parameters refined using     42 restraints

END

WGHT      0.0000     70.7433

REM Highest difference peak  3.434,  deepest hole -3.031,  1-sigma level  0.397
Q1    1   0.9239  0.5000  0.4738  10.50000  0.05    3.43
Q2    1   1.0000  1.0971  0.3692  10.50000  0.05    2.92
Q3    1   0.5000  0.5000  0.7321  10.12500  0.05    1.26
Q4    1   1.1334  1.1334  0.5000  10.25000  0.05    1.18
Q5    1   1.0000  0.7048  0.5000  10.25000  0.05    1.01
Q6    1   0.6030  0.6030  0.6824  10.50000  0.05    0.74
Q7    1   1.0000  1.2821  0.3623  10.50000  0.05    0.69
Q8    1   1.3945  1.0000  0.3855  10.50000  0.05    0.61
Q9    1   1.2223  1.0000  0.4681  10.50000  0.05    0.57
Q10   1   1.0000  1.2483  0.4087  10.50000  0.05    0.56
Q11   1   1.2611  0.5000  0.5000  10.25000  0.05    0.55
Q12   1   1.0000  1.1533  0.4588  10.50000  0.05    0.54
Q13   1   1.0000  0.5690  0.5699  10.50000  0.05    0.51
Q14   1   1.1682  1.1682  0.3361  10.50000  0.05    0.48
Q15   1   0.5000  0.5000  0.5563  10.12500  0.05    0.48
Q16   1   0.5000  0.8644  0.6087  10.50000  0.05    0.46
Q17   1   0.7078  0.7078  0.6693  10.50000  0.05    0.45
Q18   1   0.4223  0.9222  0.6114  11.00000  0.05    0.45
Q19   1   1.0000  1.0000  0.3186  10.12500  0.05    0.44
Q20   1   0.4239  0.9410  0.6523  11.00000  0.05    0.44
;
_shelx_res_checksum              84411
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+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
_atom_site_refinement_flags_occupancy
Cd1 Cd 1.000000 1.000000 0.500000 0.0099(7) Uani 1 16 d S TU P
Cl1 Cl 1.000000 0.500000 0.500000 0.087(4) Uani 1 8 d S TU P
Cl2 Cl 1.000000 1.000000 0.3686(4) 0.091(5) Uani 1 8 d S TU P
N1 N 0.500000 0.500000 0.6188(16) 0.063(9) Uani 1 8 d S TU P
H1A H 0.500000 0.618000 0.595453 0.076 Uiso 1 2 d R U P
C1 C 0.500000 0.500000 0.687(2) 0.074(11) Uani 1 8 d S TU 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
Cd1 0.0096(8) 0.0096(8) 0.0104(11) 0.000 0.000 0.000
Cl1 0.097(8) 0.031(4) 0.134(8) 0.000 0.000 0.000
Cl2 0.130(7) 0.130(7) 0.012(3) 0.000 0.000 0.000
N1 0.075(13) 0.075(13) 0.040(11) 0.000 0.000 0.000
C1 0.090(15) 0.090(15) 0.042(11) 0.000 0.000 0.000
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'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
Cl2 Cd1 Cl2 180.0 . 17_776
Cl2 Cd1 Cl1 90.0 . .
Cl2 Cd1 Cl1 90.0 17_776 .
Cl2 Cd1 Cl1 90.0 . 1_565
Cl2 Cd1 Cl1 90.0 17_776 1_565
Cl1 Cd1 Cl1 180.0 . 1_565
Cl2 Cd1 Cl1 90.0 . 2_655
Cl2 Cd1 Cl1 90.000(1) 17_776 2_655
Cl1 Cd1 Cl1 90.0 . 2_655
Cl1 Cd1 Cl1 90.0 1_565 2_655
Cl2 Cd1 Cl1 90.0 . 2_755
Cl2 Cd1 Cl1 90.000(1) 17_776 2_755
Cl1 Cd1 Cl1 90.0 . 2_755
Cl1 Cd1 Cl1 90.0 1_565 2_755
Cl1 Cd1 Cl1 180.0 2_655 2_755
Cd1 Cl1 Cd1 180.0 1_545 .
C1 N1 H1A 126.3 . .
C1 N1 H1A 126.26(3) . 2_655
H1A N1 H1A 69.5 . 2_655
C1 N1 H1A 126.26(3) . 3_665
H1A N1 H1A 107.5 . 3_665
H1A N1 H1A 69.5 2_655 3_665
C1 N1 H1A 126.26(3) . 4_565
H1A N1 H1A 69.5 . 4_565
H1A N1 H1A 107.5 2_655 4_565
H1A N1 H1A 69.5 3_665 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl2 2.551(8) .
Cd1 Cl2 2.551(8) 17_776
Cd1 Cl1 2.6135(15) .
Cd1 Cl1 2.6135(15) 1_565
Cd1 Cl1 2.6135(15) 2_655
Cd1 Cl1 2.6135(15) 2_755
N1 C1 1.33(5) .
N1 H1A 0.7649 .
N1 H1A 0.7649 2_655
N1 H1A 0.7649 3_665
N1 H1A 0.7649 4_565
