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_1575634
_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         'C36 H56 Co N4 O8 P2'
_chemical_formula_sum            'C36 H56 Co N4 O8 P2'
_chemical_formula_weight         793.71
_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
_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
;
2025-05-03 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.672(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7475(10)
_cell_length_b                   10.6615(6)
_cell_length_c                   26.4474(18)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.061
_cell_measurement_theta_min      2.359
_cell_volume                     4149.8(5)
_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      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0958
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            138073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.060
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1421 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       needle
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.794
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0250P)^2^+3.5852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6139
_reflns_number_total             7321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01461a2.cif
_cod_data_source_block           rm_ann_150_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575632--1575634.cif.'
_cod_database_code               1575634
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.673
_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.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13), C31(H31), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4A), N2(H2), C4(H4B), C11(H11), C9(H9), C10(H10), C1(H1), C6(H6), C2(H2A),
  C3(H3), C5(H5), C26(H26), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C35(H35A,H35B,H35C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C20(H20A,
 H20B,H20C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C),
 C29(H29A,H29B,H29C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8)
;
_shelx_res_checksum              13286
_shelx_hkl_checksum              88356
_olex2_submission_special_instructions 'No special instructions were received'