#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:05:38 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345505.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_4345505
loop_
_publ_author_name
'Sun, Xiao-Fen'
'Wang, Zhongxia'
'Li, Peng-Fei'
'Liao, Wei-Qiang'
'Ye, Heng-Yun'
'Zhang, Yi'
_publ_section_title
;
 Tunable Dielectric Responses Triggered by Dimensionality Modification in
 Organic-Inorganic Hybrid Phase Transition Compounds (C5H6N)CdnCl2n+1 (n =
 1 and 2).
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3506
_journal_page_last               3511
_journal_paper_doi               10.1021/acs.inorgchem.6b03074
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'Cd2 Cl5, C5 H6 N'
_chemical_formula_sum            'C5 H6 Cd2 Cl5 N'
_chemical_formula_weight         482.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.19(5)
_cell_length_b                   15.23(4)
_cell_length_c                   3.793(9)
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      2.017
_cell_volume                     1166(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5894
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.745
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_description       RIBBON
_exptl_crystal_F_000             896.0
_refine_diff_density_max         3.487
_refine_diff_density_min         -2.891
_refine_diff_density_rms         0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0488
_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)+(0.0968P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1165
_reflns_number_total             1328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03074_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4345502--4345505.cif.'
_cod_original_cell_volume        1167(5)
_cod_database_code               4345505
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.31208(2) 0.08317(3) 0.19884(15) 0.0089(3) Uani 1 1 d . . .
Cl1 Cl 0.21900(8) 0.08936(10) -0.3017(4) 0.0099(4) Uani 1 1 d . . .
Cl3 Cl 0.39690(7) 0.05712(11) 0.6975(4) 0.0121(4) Uani 1 1 d . . .
Cl2 Cl 0.32188(13) 0.2500 0.1952(7) 0.0217(6) Uani 1 2 d S T P
C2 C 0.0894(4) 0.1728(5) 0.2130(17) 0.0148(15) Uani 1 1 d . . .
H2 H 0.1122 0.1203 0.1819 0.018 Uiso 1 1 calc R U .
C1 C 0.0244(4) 0.1712(7) 0.310(2) 0.037(2) Uani 1 1 d . . .
H1 H 0.0026 0.1180 0.3419 0.045 Uiso 1 1 calc R U .
C3 C 0.1208(5) 0.2500 0.162(3) 0.020(2) Uani 1 2 d S T P
H3 H 0.1649 0.2500 0.0907 0.024 Uiso 1 2 calc R U P
N1 N -0.0092(5) 0.2500 0.359(3) 0.053(4) Uani 1 2 d S T P
H1A H -0.0502 0.2500 0.4203 0.063 Uiso 1 2 calc R U 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
Cl2 Cd1 Cl3 96.07(8) . .
Cl2 Cd1 Cl3 95.60(8) . 1_554
Cl3 Cd1 Cl3 94.35(19) . 1_554
Cl2 Cd1 Cl1 91.33(7) . 1_556
Cl3 Cd1 Cl1 87.27(19) . 1_556
Cl3 Cd1 Cl1 172.67(5) 1_554 1_556
Cl2 Cd1 Cl1 90.89(7) . .
Cl3 Cd1 Cl1 172.72(5) . .
Cl3 Cd1 Cl1 87.07(19) 1_554 .
Cl1 Cd1 Cl1 90.45(19) 1_556 .
Cl2 Cd1 Cl1 171.01(8) . 2
Cl3 Cd1 Cl1 90.29(8) . 2
Cl3 Cd1 Cl1 90.23(8) 1_554 2
Cl1 Cd1 Cl1 82.61(6) 1_556 2
Cl1 Cd1 Cl1 82.56(7) . 2
Cd1 Cl1 Cd1 90.4(2) 1_554 .
Cd1 Cl1 Cd1 97.45(7) 1_554 2_554
Cd1 Cl1 Cd1 97.38(7) . 2_554
Cd1 Cl3 Cd1 94.35(19) . 1_556
Cd1 Cl2 Cd1 171.08(12) 7_565 .
C3 C2 C1 120.4(8) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C1 N1 119.4(9) . .
C2 C1 H1 120.3 . .
N1 C1 H1 120.3 . .
C2 C3 C2 121.2(10) . 7_565
C2 C3 H3 119.4 . .
C2 C3 H3 119.4 7_565 .
C1 N1 C1 119.2(11) . 7_565
C1 N1 H1A 120.4 . .
C1 N1 H1A 120.4 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl2 2.549(7) .
Cd1 Cl3 2.582(4) .
Cd1 Cl3 2.590(4) 1_554
Cd1 Cl1 2.670(5) 1_556
Cd1 Cl1 2.673(5) .
Cd1 Cl1 2.702(7) 2
Cl1 Cd1 2.670(5) 1_554
Cl1 Cd1 2.702(7) 2_554
Cl3 Cd1 2.590(4) 1_556
Cl2 Cd1 2.549(7) 7_565
C2 C3 1.350(9) .
C2 C1 1.363(13) .
C2 H2 0.9300 .
C1 N1 1.391(12) .
C1 H1 0.9300 .
C3 C2 1.351(9) 7_565
C3 H3 0.9300 .
N1 C1 1.391(12) 7_565
N1 H1A 0.8600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
C2 H2 Cl1 0.93 2.87 3.504(9) 126.5 .
C2 H2 Cl3 0.93 2.71 3.514(12) 145.1 2_554
C1 H1 Cl3 0.93 2.91 3.625(10) 134.7 6_557
N1 H1A Cl2 0.86 2.62 3.417(14) 154.8 6_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C3 C2 C1 N1 -0.7(14) .
C1 C2 C3 C2 1.5(16) 7_565
C2 C1 N1 C1 0.0(18) 7_565
