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#$Date: 2019-11-24 05:26:13 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702174.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_7702174
loop_
_publ_author_name
'Chen, Hai-Peng'
'Shi, Ping-Ping'
'Wang, Zhong-Xia'
'Gao, Ji-Xing'
'Zhang, Wan-Ying'
'Chen, Cheng'
'Tang, Yuan-Yuan'
'Fu, Da-Wei'
_publ_section_title
;
 Tunable dielectric transitions in layered organic-inorganic hybrid
 perovskite-type compounds:
 [NH₃(CH₂)₂Cl]₂[CdCl₄₋₄ₓBr₄ₓ]
 (x = 0, 1/4, 1).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7005
_journal_page_last               7012
_journal_paper_doi               10.1039/c8dt00353j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Cd2 Cl8, 4(C2 Cl N)'
_chemical_formula_sum            'C8 Cd2 Cl12 N4'
_chemical_formula_weight         802.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-18 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5041(15)
_cell_length_b                   24.658(5)
_cell_length_c                   7.4996(15)
_cell_measurement_reflns_used    863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      3.179
_cell_volume                     1387.7(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.179
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.690
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             752
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         863
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0740
_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)+(0.1381P)²+15.1768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                656
_reflns_number_total             863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00353j2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7702174
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
C2 C 0.5000 0.296(2) 0.408(9) 0.29(3) Uani 0.5 2 d DS TU P
C2A C 0.5000 0.3141(17) 0.474(11) 0.29(3) Uani 0.5 2 d DS TU P
C1 C 0.5000 0.3481(19) 0.516(7) 0.156(18) Uani 0.5 2 d DS TU P
C1A C 0.5000 0.3618(18) 0.594(6) 0.156(18) Uani 0.5 2 d DS TU P
Cl3 Cl 0.5000 0.2560(16) 0.608(9) 0.47(2) Uani 0.5 2 d DS TU P
Cl3A Cl 0.5000 0.2420(17) 0.506(9) 0.47(2) Uani 0.5 2 d DS TU P
N1 N 0.5000 0.407(2) 0.461(11) 0.080(13) Uani 0.5 2 d DS TU P
N1A N 0.5000 0.410(3) 0.503(11) 0.080(13) Uani 0.5 2 d S TU P
Cd1 Cd 0.5000 0.5000 0.0000 0.0346(5) Uani 1 4 d S TU P
Cl1 Cl 0.7500 0.50923(18) 0.2500 0.0714(12) Uani 1 2 d S TU P
Cl2 Cl 0.5000 0.39850(18) 0.0399(6) 0.0925(19) Uani 1 2 d S TU P
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'
Cl Cl 0.1484 0.1585 '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'
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
C1 C2 Cl3 91(3) . .
C1A C2A Cl3A 135(6) . .
N1 C1 C2 132(6) . .
N1A C1A C2A 113(6) . .
Cl2 Cd1 Cl2 180.0 . 9_665
Cl2 Cd1 Cl1 89.92(12) . 9_665
Cl2 Cd1 Cl1 90.08(12) 9_665 9_665
Cl2 Cd1 Cl1 90.08(12) . 14_456
Cl2 Cd1 Cl1 89.92(12) 9_665 14_456
Cl1 Cd1 Cl1 90.38(2) 9_665 14_456
Cl2 Cd1 Cl1 89.92(12) . 6_654
Cl2 Cd1 Cl1 90.08(12) 9_665 6_654
Cl1 Cd1 Cl1 89.62(2) 9_665 6_654
Cl1 Cd1 Cl1 180.0 14_456 6_654
Cl2 Cd1 Cl1 90.08(12) . .
Cl2 Cd1 Cl1 89.92(12) 9_665 .
Cl1 Cd1 Cl1 180.0 9_665 .
Cl1 Cd1 Cl1 89.62(2) 14_456 .
Cl1 Cd1 Cl1 90.38(2) 6_654 .
Cd1 Cl1 Cd1 170.19(19) . 6_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.52(2) .
C2 Cl3 1.79(2) .
C2A C1A 1.48(2) .
C2A Cl3A 1.79(2) .
C1 N1 1.51(2) .
C1A N1A 1.36(8) .
Cd1 Cl2 2.520(4) .
Cd1 Cl2 2.521(4) 9_665
Cd1 Cl1 2.6620(5) 9_665
Cd1 Cl1 2.6620(5) 14_456
Cd1 Cl1 2.6620(5) 6_654
Cd1 Cl1 2.6621(5) .
Cl1 Cd1 2.6621(5) 6_655
