Halide mediated modulation of magnetic interaction and anisotropy in dimeric Co(II) complexes.
Manu Manohar, Ezhava; Roy, Soumalya; Li, Xiao-Lei; Tothadi, Srinu; Mok, Jun-Gwi; Tang, Jinkui; Herchel, Radovan; Lee, Junseong; Dey, Atanu; Das, Sourav; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10499–10510; doi:10.1039/d4dt00927d

data_7716163
_publ_section_title
;
 Halide mediated modulation of magnetic interaction and anisotropy in
 dimeric Co(II) complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10499
_journal_page_last               10510
_journal_paper_doi               10.1039/d4dt00927d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C23 H19 Co2 I2 N5 O2'
_chemical_formula_sum            'C23 H19 Co2 I2 N5 O2'
_chemical_formula_weight         769.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-13 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.407(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8418(7)
_cell_length_b                   14.6125(8)
_cell_length_c                   14.0835(8)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.523
_cell_volume                     2640.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62636
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0839 before and 0.0600 after correction. The Ratio of minimum to maximum transmission is 0.8188. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.734
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0824
_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^)+(0.1575P)^2^+15.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4141
_reflns_number_total             4918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00927d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7716161--7716163.cif.'
_cod_database_code               7716163
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.631
_shelx_estimated_absorpt_t_min   0.595
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C22
 1.2 with sigma of 0.02
 C22-C23
 1.51 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N5, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C13(H13), C9(H9), C10(H10), C11(H11), C7(H7),
 C15(H15), C16(H16), C17(H17), C18(H18)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              80775
_olex2_submission_special_instructions 'No special instructions were received'