Synthesis, optical and photovoltaic properties, and Hirshfeld surface analysis of hybrid organic-inorganic 2C6CoCl4
El Mustafa Ouaaka; Mustapha Aazza; El Mostafa Khechoubi; Mahmoud Ettakni; Thierry Maris; Journal of Physics and Chemistry of Solids 210 (2026) 113329–; doi:10.1016/j.jpcs.2025.113329

data_1576621
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_section_title
;
 Synthesis, optical and photovoltaic properties, and Hirshfeld surface
 analysis of hybrid organic-inorganic 2C6CoCl4
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              113329
_journal_paper_doi               10.1016/j.jpcs.2025.113329
_journal_volume                  210
_journal_year                    2026
_chemical_formula_moiety         'Cl4 Co, C6 H18 N2'
_chemical_formula_sum            'C6 H18 Cl4 Co N2'
_chemical_formula_weight         318.95
_chemical_name_common            '1,6 diaminohexane tetrachlorocobaltate(II)'
_chemical_name_systematic
;
hexane-1,6-bis(aminium) tetrachloro-cobalt(ii)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_contact_author_email      thierry.maris@umontreal.ca
_audit_contact_author_name       'Thierry Maris'
_audit_contact_author_phone      '+1 514 343 6111 3937'
_audit_creation_date             2025-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_cell_angle_alpha                74.021(2)
_cell_angle_beta                 87.814(2)
_cell_angle_gamma                85.726(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2806(2)
_cell_length_b                   10.1090(3)
_cell_length_c                   10.1333(3)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    320
_cell_measurement_theta_max      62.082
_cell_measurement_theta_min      3.967
_cell_volume                     714.88(4)
_computing_cell_refinement
;
SAINT (2013) V8.41; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 4 (2022) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.41; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      320.15
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'Bruker CMOS Photon III '
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23141
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         62.908
_diffrn_reflns_theta_min         3.966
_exptl_absorpt_coefficient_mu    11.066
_exptl_absorpt_correction_T_max  0.2138
_exptl_absorpt_correction_T_min  0.0779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1305 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.3644.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2972
_reflns_number_total             3471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2c6co320K.cif
_cod_data_source_block           2c6co320k
_cod_database_code               1576621
_cod_database_fobs_code 1576621