Covalent organic–inorganic layered 2D CdCl2(n-hexylamine)2 and not Cd2S2(n-hexylamine)
Parthiban, Pavithra; Makhija, Urmila; Pratham, Rachit; Swain, Diptikanta; Nag, Angshuman; CrystEngComm 27 (2025) 2004–2011; doi:10.1039/D5CE00011D

data_7249967
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0483P)^2^+3.2587P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              14783