#------------------------------------------------------------------------------
#$Date: 2023-03-17 15:48:47 +0100 (Fri 17 de Mar de 2023) $
#$Revision: 281930 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/86/1568677.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_1568677
loop_
_publ_author_name
'El Mostafa Khechoubi'
'A. Bendani'
'N Guyen Ba Chanh'
'Christian Courseille'
'Robert Duplessix'
'Michel Couzi'
_publ_section_title
;
 Thermal conformational changes in a bidimensional molecular composite
 material: A thermodynamic and crystallographic study of NH3-(CH2)4-NH3
 CdCl4
;
_publ_section_title_footnote
;
;
_journal_issue                   11
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1277
_journal_page_last               1288
_journal_volume                  55
_journal_year                    1994
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C4 H14 N2,Cd Cl4'
_chemical_formula_sum            'C4 H14 Cd Cl4 N2'
_chemical_formula_weight         344.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Monday, 17 January 2022 '
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 91.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.344(3)
_cell_length_b                   7.485(2)
_cell_length_c                   10.775(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     592.2(4)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    SHEXLS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '2θ / ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1843
_diffrn_reflns_reduction_process
;

;
_diffrn_reflns_theta_max         27
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas_temp 293
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_factor_gt           0.0569
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_gt          0.0575
_reflns_number_gt                1227
_reflns_number_total             1292
_reflns_threshold_expression     'I > 3s(I)'
_cod_data_source_file            2C4CdCl4-I.cif
_cod_data_source_block           2C4CdCl4_I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1568677
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd Uiso 0.00000 0.00000 0.00000 1.000 0.0210(10) . . . .
Cl1 Cl Uiso 0.2687(4) 0.2285(5) -0.0290(3) 1.000 0.040(2) . . . .
Cl2 Cl Uiso 0.0186(5) 0.0493(4) 0.2354(3) 1.000 0.038(2) . . . .
N1 N Uiso 0.4833(17) 0.0230(16) 0.2092(9) 1.000 0.040(10) . . . .
H1A H Uiso 0.52438 -0.04226 0.14660 1.000 0.0480 . . . .
H1B H Uiso 0.36228 0.02796 0.20466 1.000 0.0480 . . . .
H1C H Uiso 0.52872 0.13299 0.20466 1.000 0.0480 . . . .
C2 C Uiso 0.542(2) -0.062(2) 0.3311(12) 1.000 0.047(14) . . . .
H2A H Uiso 0.49508 -0.18253 0.33421 1.000 0.0564 . . . .
H2B H Uiso 0.67399 -0.06428 0.33601 1.000 0.0564 . . . .
C3 C Uiso 0.472(2) 0.0410(16) 0.4396(12) 1.000 0.043(13) . . . .
H3A H Uiso 0.34026 0.04438 0.43409 1.000 0.0516 . . . .
H3B H Uiso 0.51974 0.16179 0.43645 1.000 0.0516 . . . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl2 89.86(11) . . . yes
Cl1 Cd1 Cl1 91.82(11) . . 2_545 yes
Cl1 Cd1 Cl1 180.00 . . 3_555 yes
Cl1 Cd1 Cl2 90.14(11) . . 3_555 yes
Cl1 Cd1 Cl1 88.18(11) . . 4_455 yes
Cl1 Cd1 Cl2 88.37(10) 2_545 . . yes
Cl1 Cd1 Cl2 90.14(11) 3_555 . . yes
Cl2 Cd1 Cl2 180.00 . . 3_555 yes
Cl1 Cd1 Cl2 91.63(10) 4_455 . . yes
Cl1 Cd1 Cl1 88.18(11) 2_545 . 3_555 yes
Cl1 Cd1 Cl2 91.63(10) 2_545 . 3_555 yes
Cl1 Cd1 Cl1 180.00 2_545 . 4_455 yes
Cl1 Cd1 Cl2 89.86(11) 3_555 . 3_555 yes
Cl1 Cd1 Cl1 91.82(11) 3_555 . 4_455 yes
Cl1 Cd1 Cl2 88.37(10) 4_455 . 3_555 yes
Cd1 Cl1 Cd1 163.54(14) . . 2_555 yes
H1B N1 H1C 109.00 . . . no
C2 N1 H1C 110.00 . . . no
C2 N1 H1A 109.00 . . . no
C2 N1 H1B 109.00 . . . no
H1A N1 H1B 109.00 . . . no
H1A N1 H1C 109.00 . . . no
N1 C2 C3 111.3(11) . . . yes
C2 C3 C3 112.1(11) . . 3_656 no
N1 C2 H2A 109.00 . . . no
N1 C2 H2B 109.00 . . . no
C3 C2 H2A 109.00 . . . no
C3 C2 H2B 109.00 . . . no
H2A C2 H2B 110.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
H3A C3 H3B 110.00 . . . no
C3 C3 H3A 109.00 3_656 . . no
C3 C3 H3B 109.00 3_656 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.634(3) . . yes
Cd1 Cl2 2.564(3) . . yes
Cd1 Cl1 2.663(4) . 2_545 yes
Cd1 Cl1 2.634(3) . 3_555 yes
Cd1 Cl2 2.564(3) . 3_555 yes
Cd1 Cl1 2.663(4) . 4_455 yes
N1 C2 1.515(17) . . yes
N1 H1B 0.8900 . . no
N1 H1C 0.8900 . . no
N1 H1A 0.8900 . . no
C2 C3 1.499(19) . . no
C3 C3 1.490(18) . 3_656 no
C2 H2A 0.9700 . . no
C2 H2B 0.9700 . . no
C3 H3A 0.9700 . . no
C3 H3B 0.9700 . . no
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
_geom_hbond_publ_flag
N1 H1A Cl1 0.8900 2.4400 3.281(12) 159.00 3_655 yes
N1 H1B Cl2 0.8900 2.5600 3.435(13) 169.00 . yes
N1 H1C Cl2 0.8900 2.4000 3.224(12) 154.00 4_555 yes
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C3 179.8(11) . . . 3_656 no
C2 C3 C3 C2 -180.0(12) . . 3_656 3_656 no
