Alignment of axial anisotropy of a mononuclear hexa-coordinated Co(II) complex in a lattice shows improved single molecule magnetic behavior over a 2D coordination polymer having a similar ligand field.
Kharwar, Ajit Kumar; Mondal, Arpan; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2832–2840; doi:10.1039/d0dt04065g

data_7706444
_publ_section_title
;
 Alignment of axial anisotropy of a mononuclear hexa-coordinated Co(II)
 complex in a lattice shows improved single molecule magnetic behavior
 over a 2D coordination polymer having a similar ligand field.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2832
_journal_page_last               2840
_journal_paper_doi               10.1039/d0dt04065g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C46 H40 Co N14 S2, H2 O'
_chemical_formula_sum            'C46 H42 Co N14 O S2'
_chemical_formula_weight         929.98
_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   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc25p0gc
_audit_creation_date             2020-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.048(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7532(14)
_cell_length_b                   11.7938(10)
_cell_length_c                   19.5101(14)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.65
_cell_volume                     4513.8(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37628
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0787 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8379.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0242P)^2^+11.5585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6081
_reflns_number_total             7995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04065g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7706444.cif.'
_cod_database_code               7706444
_shelx_shelxl_version_number     2016/6
_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, All O(H,H) groups
2. Others
 Sof(S3)=1-FVAR(1)
 Sof(S2)=FVAR(1)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C26(H26), C2(H2), C46(H46), C5(H5), C1(H1), C45(H45), C6(H6),
 C25(H25), C18(H18), C44(H44), C15(H15), C3(H3), C22(H22), C7(H7), C8(H8),
 C39(H39), C29(H29), C42(H42), C41(H41), C31(H31), C27(H27), C20(H20), C40(H40),
  C30(H30), C32(H32), C17(H17), C16(H16)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C36(H36A,H36B,H36C), C35(H35A,H35B,
 H35C)
;
_shelx_res_checksum              27960
_olex2_submission_special_instructions 'No special instructions were received'