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_7716161
_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         'C21 H18 Cl2 Co2 N4 O3, H2 O'
_chemical_formula_sum            'C21 H20 Cl2 Co2 N4 O4'
_chemical_formula_weight         581.17
_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   mixed
_audit_creation_date             2024-05-01
_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                 95.056(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.068(3)
_cell_length_b                   14.316(3)
_cell_length_c                   13.869(3)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.183
_cell_measurement_theta_min      2.212
_cell_volume                     2386.8(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.846
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1371 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.9151. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0237P)^2^+2.4910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4901
_reflns_number_total             5930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00927d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716161--7716163.cif.'
_cod_original_cell_volume        2386.9(10)
_cod_database_code               7716161
_shelx_shelxl_version_number     2018/3
_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
 H3A-O3 = O4-H4A
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C16(H16), C17(H17), C11(H11), C13(H13), C3(H3), C10(H10),
 C15(H15), C7(H7), C9(H9), C4(H4), C5(H5)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              8520
_olex2_submission_special_instructions 'No special instructions were received'