Control of the geometry and anisotropy driven by the combination of steric and anion coordination effects in Co<sup>II</sup> complexes with N<sub>6</sub>-tripodal ligands: the impact of the size of the ligand on the magnetization relaxation time.
Landart, Aritz; Quesada-Moreno, María Mar; Palacios, María A; Li, Yanling; Ozerov, Mykhaylo; Krzystek, J.; Colacio, Enrique; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12876–12892; doi:10.1039/d4dt00622d

data_7715820
_publ_section_title
;
 Control of the geometry and anisotropy driven by the combination of
 steric and anion coordination effects in Co<sup>II</sup> complexes with
 N<sub>6</sub>-tripodal ligands: the impact of the size of the ligand on
 the magnetization relaxation time.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12876
_journal_page_last               12892
_journal_paper_doi               10.1039/d4dt00622d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H30 Cl2 Co N9 P S, 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C37 H38 Cl2 Co N11 O P S'
_chemical_formula_weight         845.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-02-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.717(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.738(3)
_cell_length_b                   13.8757(12)
_cell_length_c                   21.707(2)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.373
_cell_measurement_theta_min      2.652
_cell_volume                     7814.5(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'four-circle diffratometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36167
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         2.384
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.9028.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0003P)^2^+43.6193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8670
_reflns_number_total             9748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00622d2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7715819--7715822.cif.'
_cod_original_cell_volume        7814.4(13)
_cod_database_code               7715820
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.798
_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. Restrained distances
 H1E-H34C \\sim H1E-H34B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1D,H1E)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C24(H24), C9(H9), C5(H5), C12(H12), C14(H14), C15(H15),
 C4(H4), C20(H20), C32(H32), C6(H6), C19(H19), C28(H28), C10(H10), C33(H33),
 C21(H21), C27(H27), C29(H29), C11(H11), C30(H30)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C36(H36A,H36B,H36C),
 C34(H34A,H34B,H34C)
;
_shelx_res_checksum              40631
_olex2_submission_special_instructions 'No special instructions were received'