Structural, optical and magnetic properties of a new metal–organic CoII-based complex
Jabeur, Wiem; Korb, Marcus; Hamdi, Mohamed; Holub, Mariia; Princík, Dávid; Zeleňák, Vladimír; Sanchez-Coronilla, Antonio; Shalash, Marwan; Čižmár, Erik; Naïli, Houcine; RSC Advances 14 (2024) 25048–25061; doi:10.1039/D4RA02149E

data_7249202
_publ_section_title
;
 Structural, optical and magnetic properties of a new metal--organic
 CoII-based complex
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              25048
_journal_page_last               25061
_journal_paper_doi               10.1039/D4RA02149E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C10 H14 Cl4 Co N6, 2(C5 H8 N3)'
_chemical_formula_sum            'C20 H30 Cl4 Co N12'
_chemical_formula_weight         639.29
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                106.884(10)
_cell_angle_beta                 97.904(9)
_cell_angle_gamma                110.288(9)
_cell_formula_units_Z            1
_cell_length_a                   7.6349(7)
_cell_length_b                   8.9698(10)
_cell_length_c                   11.0037(12)
_cell_measurement_reflns_used    1812
_cell_measurement_temperature    125.8(3)
_cell_measurement_theta_max      27.8180
_cell_measurement_theta_min      3.6950
_cell_volume                     652.10(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      125.8(3)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4142
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.950
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0591
_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^)+(0.1072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1958
_reflns_number_total             2278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra02149e2.cif
_cod_data_source_block           NH-J4
_cod_original_cell_volume        652.10(13)
_cod_database_code               7249202
_oxdiff_exptl_absorpt_empirical_full_min 0.777
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
_shelx_res_checksum              64127