#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:05:38 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345504.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_4345504
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         '2(Cd Cl2.50), 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           59
_space_group_name_Hall           '-P 2c 2bc'
_space_group_name_H-M_alt        'P n m m'
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_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            2
_cell_length_a                   10.262(2)
_cell_length_b                   15.262(3)
_cell_length_c                   3.8035(8)
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.448
_cell_measurement_theta_min      3.327
_cell_volume                     595.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_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            4010
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         3.327
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.644
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.688
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             474
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0206P)²+0.4234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                778
_reflns_number_total             807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03074_si_004.cif
_cod_data_source_block           new
_cod_depositor_comments
'Adding full bibliography for 4345502--4345505.cif.'
_cod_database_code               4345504
_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, z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x, y, -z-1/2'
'x, -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
Cd1 Cd 0.87767(2) 0.58391(2) 0.2500 0.02286(11) Uani 1 2 d S T P
Cl3 Cl 0.93920(8) 0.41060(5) 0.2500 0.02234(18) Uani 1 2 d S T P
Cl2 Cl 0.71088(8) 0.55800(6) -0.2500 0.0271(2) Uani 1 2 d S T P
Cl1 Cl 0.85386(17) 0.7500 0.2500 0.0462(4) Uani 1 4 d S T P
C1 C 0.4537(6) 0.6718(4) 0.2500 0.081(2) Uani 1 2 d S T P
H1 H 0.4982 0.6187 0.2500 0.097 Uiso 1 2 calc R U P
N1 N 0.5215(8) 0.7500 0.2500 0.119(4) Uani 1 4 d S T P
H1A H 0.6053 0.7500 0.2500 0.143 Uiso 1 4 calc R U P
C2 C 0.3235(5) 0.6733(3) 0.2500 0.0449(11) Uani 1 2 d S T P
H2 H 0.2767 0.6211 0.2500 0.054 Uiso 1 2 calc R U P
C3 C 0.2606(7) 0.7500 0.2500 0.0545(18) Uani 1 4 d S T P
H3 H 0.1700 0.7500 0.2500 0.065 Uiso 1 4 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
Cl1 Cd1 Cl2 95.08(3) . 1_556
Cl1 Cd1 Cl2 95.08(3) . .
Cl2 Cd1 Cl2 94.54(3) 1_556 .
Cl1 Cd1 Cl3 92.08(3) . 5_766
Cl2 Cd1 Cl3 86.96(3) 1_556 5_766
Cl2 Cd1 Cl3 172.52(3) . 5_766
Cl1 Cd1 Cl3 92.08(3) . 5_765
Cl2 Cd1 Cl3 172.52(3) 1_556 5_765
Cl2 Cd1 Cl3 86.96(3) . 5_765
Cl3 Cd1 Cl3 90.62(3) 5_766 5_765
Cl1 Cd1 Cl3 172.08(4) . .
Cl2 Cd1 Cl3 90.28(2) 1_556 .
Cl2 Cd1 Cl3 90.28(2) . .
Cl3 Cd1 Cl3 82.38(2) 5_766 .
Cl3 Cd1 Cl3 82.38(2) 5_765 .
Cd1 Cl3 Cd1 90.62(3) 5_766 5_765
Cd1 Cl3 Cd1 97.63(2) 5_766 .
Cd1 Cl3 Cd1 97.63(2) 5_765 .
Cd1 Cl2 Cd1 94.54(3) 1_554 .
Cd1 Cl1 Cd1 168.99(8) 2_565 .
C2 C1 N1 119.2(6) . .
C2 C1 H1 120.4 . .
N1 C1 H1 120.4 . .
C1 N1 C1 119.5(7) 2_565 .
C1 N1 H1A 120.2 2_565 .
C1 N1 H1A 120.2 . .
C1 C2 C3 119.8(5) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C2 122.3(7) 2_565 .
C2 C3 H3 118.9 2_565 .
C2 C3 H3 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl1 2.5466(6) .
Cd1 Cl2 2.5889(7) 1_556
Cd1 Cl2 2.5889(7) .
Cd1 Cl3 2.6749(7) 5_766
Cd1 Cl3 2.6749(7) 5_765
Cd1 Cl3 2.7195(10) .
Cl3 Cd1 2.6749(7) 5_766
Cl3 Cd1 2.6749(7) 5_765
Cl2 Cd1 2.5889(7) 1_554
Cl1 Cd1 2.5466(6) 2_565
C1 C2 1.337(8) .
C1 N1 1.381(7) .
C1 H1 0.9300 .
N1 C1 1.381(7) 2_565
N1 H1A 0.8600 .
C2 C3 1.337(5) .
C2 H2 0.9300 .
C3 C2 1.337(5) 2_565
C3 H3 0.9300 .
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
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
N1 H1A Cl1 0.86 2.55 3.411(8) 180.0 .
C2 H2 Cl3 0.93 2.96 3.539(4) 121.8 5_665
C2 H2 Cl2 0.93 2.74 3.548(5) 146.3 5_665
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
C2 C1 N1 C1 0.0 2_565
N1 C1 C2 C3 0.0 .
C1 C2 C3 C2 0.0 2_565
