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#$Date: 2025-04-05 05:33:54 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/99/7249967.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_7249967
loop_
_publ_author_name
'Parthiban, Pavithra'
'Makhija, Urmila'
'Pratham, Rachit'
'Swain, Diptikanta'
'Nag, Angshuman'
_publ_section_title
;
 Covalent organic--inorganic layered 2D CdCl2(n-hexylamine)2 and not
 Cd2S2(n-hexylamine)
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2004
_journal_page_last               2011
_journal_paper_doi               10.1039/D5CE00011D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C12 H30 Cd Cl2 N2'
_chemical_formula_weight         385.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-20 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.068(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6125(16)
_cell_length_b                   5.5243(4)
_cell_length_c                   8.0101(7)
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.318
_cell_measurement_theta_min      3.116
_cell_volume                     867.86(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.077
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       Needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.104
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0417
_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)+(0.0483P)²+3.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1749
_reflns_number_total             2170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00011d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7249967.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249967
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.000000 0.000000 1.000000 0.01092(13) Uani 1 2 d S . P . .
Cl1 Cl 1.06313(5) -0.2507(5) 1.2499(3) 0.01176(19) Uani 1 1 d . . . . .
N1 N 1.08537(16) 0.2742(7) 0.9956(12) 0.0130(7) Uani 1 1 d D . . . .
H1A H 1.082176 0.354512 0.896691 0.016 Uiso 1 1 calc R U . . .
H1B H 1.076287 0.384078 1.077230 0.016 Uiso 1 1 calc R U . . .
C2 C 1.1582(2) 0.2014(8) 1.0157(12) 0.0134(12) Uani 1 1 d D . . . .
H2A H 1.171246 0.093357 0.922433 0.016 Uiso 1 1 calc R U . . .
H2B H 1.163462 0.109405 1.121023 0.016 Uiso 1 1 calc R U . . .
C3 C 1.2057(2) 0.4177(9) 1.0187(11) 0.0172(14) Uani 1 1 d D . . . .
H3A H 1.188125 0.537179 1.100088 0.021 Uiso 1 1 calc R U . . .
H3B H 1.205248 0.495136 0.907231 0.021 Uiso 1 1 calc R U . . .
C4 C 1.2790(3) 0.3560(11) 1.0643(8) 0.0209(12) Uani 1 1 d D . . . .
H4A H 1.297710 0.243836 0.979554 0.025 Uiso 1 1 calc R U . . .
H4B H 1.279537 0.271596 1.173323 0.025 Uiso 1 1 calc R U . . .
C5 C 1.3242(3) 0.5793(11) 1.0747(8) 0.0223(13) Uani 1 1 d D . . . .
H5A H 1.303031 0.696250 1.152507 0.027 Uiso 1 1 calc R U . . .
H5B H 1.325802 0.656318 0.963139 0.027 Uiso 1 1 calc R U . . .
C6 C 1.3972(3) 0.5311(11) 1.1323(9) 0.0272(14) Uani 1 1 d D . . . .
H6A H 1.396039 0.454646 1.244026 0.033 Uiso 1 1 calc R U . . .
H6B H 1.418892 0.415402 1.054309 0.033 Uiso 1 1 calc R U . . .
C7 C 1.4404(3) 0.7600(14) 1.1411(9) 0.0353(15) Uani 1 1 d D . . . .
H7A H 1.444294 0.830753 1.029300 0.053 Uiso 1 1 calc R U . . .
H7B H 1.485891 0.719615 1.183265 0.053 Uiso 1 1 calc R U . . .
H7C H 1.418693 0.876749 1.216256 0.053 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
_geom_angle_publ_flag
N1 Cd1 N1 180.0 . 3_757 ?
N1 Cd1 Cl1 89.42(19) . 4 ?
N1 Cd1 Cl1 90.58(19) 3_757 4 ?
N1 Cd1 Cl1 90.58(19) . 2_757 ?
N1 Cd1 Cl1 89.42(19) 3_757 2_757 ?
Cl1 Cd1 Cl1 180.00(7) 4 2_757 ?
N1 Cd1 Cl1 89.07(19) . 3_757 ?
N1 Cd1 Cl1 90.93(19) 3_757 3_757 ?
Cl1 Cd1 Cl1 85.615(19) 4 3_757 ?
Cl1 Cd1 Cl1 94.385(19) 2_757 3_757 ?
N1 Cd1 Cl1 90.93(19) . . ?
N1 Cd1 Cl1 89.07(19) 3_757 . ?
Cl1 Cd1 Cl1 94.38(2) 4 . ?
Cl1 Cd1 Cl1 85.615(19) 2_757 . ?
Cl1 Cd1 Cl1 180.0 3_757 . ?
Cd1 Cl1 Cd1 126.05(3) 2_747 . ?
C2 N1 Cd1 121.8(3) . . ?
C2 N1 H1A 106.9 . . ?
Cd1 N1 H1A 106.9 . . ?
C2 N1 H1B 106.9 . . ?
Cd1 N1 H1B 106.9 . . ?
H1A N1 H1B 106.7 . . ?
N1 C2 C3 112.2(4) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 114.0(4) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 112.5(5) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 114.9(5) . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 113.0(5) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.258(3) . ?
Cd1 N1 2.258(3) 3_757 ?
Cd1 Cl1 2.729(2) 4 ?
Cd1 Cl1 2.729(2) 2_757 ?
Cd1 Cl1 2.730(2) 3_757 ?
Cd1 Cl1 2.730(2) . ?
N1 C2 1.493(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C2 C3 1.515(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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
Cd1 N1 C2 C3 -176.6(6) . . . . ?
N1 C2 C3 C4 171.5(7) . . . . ?
C2 C3 C4 C5 -177.1(7) . . . . ?
C3 C4 C5 C6 175.8(6) . . . . ?
C4 C5 C6 C7 -179.8(6) . . . . ?
