Modulating axial anisotropy in tetrahedral Co(II) phosphonate single-ion magnets through N-donor ligands.
Patwal, Ananta; Rana, Rajanikanta; Rajaraman, Gopalan; Murugavel, Ramaswamy; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15259–15270; doi:10.1039/d5dt01461a

data_1575632
_publ_section_title
;
 Modulating axial anisotropy in tetrahedral Co(II) phosphonate single-ion
 magnets through N-donor ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15259
_journal_page_last               15270
_journal_paper_doi               10.1039/d5dt01461a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C40 H64 Co N4 O8 P2'
_chemical_formula_sum            'C40 H64 Co N4 O8 P2'
_chemical_formula_weight         849.82
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.836(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.774(4)
_cell_length_b                   18.507(4)
_cell_length_c                   26.959(7)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.502
_cell_measurement_theta_min      2.181
_cell_volume                     9392(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            206074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.881
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1228 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.9322.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         16514
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0498P)^2^+16.2898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12205
_reflns_number_total             16514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01461a2.cif
_cod_data_source_block           rm_ann_265_r_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575632--1575634.cif.'
_cod_original_cell_volume        9392(3)
_cod_database_code               1575632
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.886
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C76) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C77) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C6(H6), C13(H13), C30(H30), C33(H33), C50(H50), C53(H53), C72(H72), C75(H75)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4A), N6(H6A), N8(H8D), C9(H9), C10(H10), C11(H11), C18(H18),
 C26(H26), C27(H27), C28(H28), C37(H37), C46(H46), C47(H47), C48(H48), C58(H58),
  C63(H63), C68(H68), C69(H69), C70(H70)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8), O12(H12), O16(H16)
;
_shelx_res_checksum              46844
_shelx_hkl_checksum              59349
_olex2_submission_special_instructions 'No special instructions were received'