#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:31:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349730.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_4349730
loop_
_publ_author_name
'Wang, Zhongxia'
'Lv, Xing-Hui'
'Liu, Yu-Ling'
'Lu, Yang'
'Chen, Hai-Peng'
'Ge, Jia-Zhen'
_publ_section_title
;
 Prominent dielectric transitions in layered organic--inorganic hybrids:
 (isoamyl-ammonium)2CdX4 (X = Cl and Br)
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1330
_journal_paper_doi               10.1039/C7QI00270J
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'Cd Cl4, 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 Cd Cl4 N2'
_chemical_formula_weight         430.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.45(3)
_cell_length_b                   33.85(17)
_cell_length_c                   7.42(4)
_cell_measurement_reflns_used    336
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.4075
_cell_volume                     1871(16)
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7412
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.407
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.315
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0758P)²+114.1096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2494
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                1979
_reflns_number_total             2054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00270j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               4349730
_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, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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 0.5000 1.0000 0.4245(4) 0.0161(5) Uani 1 2 d S TU P
Cl1 Cl 0.267(2) 1.00982(17) 0.6864(17) 0.056(2) Uani 1 1 d . U .
Cl2 Cl 0.4601(7) 0.92517(14) 0.3902(7) 0.0337(13) Uani 1 1 d . U .
N1 N 0.493(3) 0.9340(5) 0.897(4) 0.055(8) Uani 1 1 d D U .
H1A H 0.5183 0.9356 0.7803 0.083 Uiso 1 1 calc R U .
H1B H 0.5465 0.9537 0.9557 0.083 Uiso 1 1 calc R U .
H1C H 0.3747 0.9357 0.9129 0.083 Uiso 1 1 calc R U .
C1 C 0.510(6) 0.7874(7) 0.850(6) 0.096(12) Uani 1 1 d D U .
H1D H 0.5608 0.7643 0.9047 0.145 Uiso 1 1 calc R U .
H1E H 0.5634 0.7914 0.7334 0.145 Uiso 1 1 calc R U .
H1F H 0.3827 0.7839 0.8360 0.145 Uiso 1 1 calc R U .
C2 C 0.745(5) 0.8263(13) 1.012(9) 0.152(17) Uani 1 1 d D U .
H2A H 0.7601 0.8313 1.1388 0.229 Uiso 1 1 d R U .
H2B H 0.7965 0.8476 0.9445 0.229 Uiso 1 1 d R U .
H2C H 0.8039 0.8020 0.9810 0.229 Uiso 1 1 d R U .
C3 C 0.546(4) 0.8232(6) 0.968(5) 0.072(8) Uani 1 1 d D U .
H3 H 0.4782 0.8203 1.0806 0.109 Uiso 1 1 calc R U .
C4 C 0.485(4) 0.8606(5) 0.875(4) 0.063(7) Uani 1 1 d D U .
H4A H 0.5263 0.8602 0.7505 0.095 Uiso 1 1 calc R U .
H4B H 0.3549 0.8615 0.8731 0.095 Uiso 1 1 calc R U .
C5 C 0.555(3) 0.8974(5) 0.966(3) 0.040(5) Uani 1 1 d D U .
H5A H 0.5244 0.8959 1.0926 0.060 Uiso 1 1 calc R U .
H5B H 0.6853 0.8971 0.9576 0.060 Uiso 1 1 calc R U .
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 Cl2 168.6(3) . 2_675
Cl2 Cd1 Cl1 91.4(2) . 2_675
Cl2 Cd1 Cl1 97.0(2) 2_675 2_675
Cl2 Cd1 Cl1 97.0(2) . .
Cl2 Cd1 Cl1 91.4(2) 2_675 .
Cl1 Cd1 Cl1 84.6(8) 2_675 .
Cl2 Cd1 Cl1 88.3(2) . 3_554
Cl2 Cd1 Cl1 84.1(2) 2_675 3_554
Cl1 Cd1 Cl1 173.5(8) 2_675 3_554
Cl1 Cd1 Cl1 88.9(4) . 3_554
Cl2 Cd1 Cl1 84.1(2) . 4_574
Cl2 Cd1 Cl1 88.3(2) 2_675 4_574
Cl1 Cd1 Cl1 88.9(4) 2_675 4_574
Cl1 Cd1 Cl1 173.5(8) . 4_574
Cl1 Cd1 Cl1 97.5(8) 3_554 4_574
Cd1 Cl1 Cd1 164.2(4) . 3
C5 N1 H1A 109.5 . .
C5 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C5 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C3 C1 H1D 109.5 . .
C3 C1 H1E 109.5 . .
H1D C1 H1E 109.5 . .
C3 C1 H1F 109.5 . .
H1D C1 H1F 109.5 . .
H1E C1 H1F 109.5 . .
C3 C2 H2A 109.7 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C1 110(2) . .
C4 C3 C2 109(2) . .
C1 C3 C2 111(2) . .
C4 C3 H3 108.8 . .
C1 C3 H3 108.8 . .
C2 C3 H3 108.8 . .
C5 C4 C3 112.4(18) . .
C5 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
C5 C4 H4B 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
N1 C5 C4 116.5(18) . .
N1 C5 H5A 108.2 . .
C4 C5 H5A 108.2 . .
N1 C5 H5B 108.2 . .
C4 C5 H5B 108.2 . .
H5A C5 H5B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl2 2.563(13) .
Cd1 Cl2 2.563(13) 2_675
Cd1 Cl1 2.627(14) 2_675
Cd1 Cl1 2.627(14) .
Cd1 Cl1 2.681(14) 3_554
Cd1 Cl1 2.681(14) 4_574
Cl1 Cd1 2.681(14) 3
N1 C5 1.42(2) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
C1 C3 1.52(2) .
C1 H1D 0.9600 .
C1 H1E 0.9600 .
C1 H1F 0.9600 .
C2 C3 1.52(3) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.51(2) .
C3 H3 0.9800 .
C4 C5 1.51(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
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 Cl1 0.89 2.54 3.04(3) 116.5 2_675
N1 H1B Cl1 0.89 2.67 3.52(3) 159.0 4_575
N1 H1C Cl2 0.89 2.52 3.39(3) 163.7 3
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
C1 C3 C4 C5 -167(3)
C2 C3 C4 C5 -45(4)
C3 C4 C5 N1 -175(3)
