Slow magnetic relaxation for cobalt(II) complexes in axial bipyramidal environment: an S = ½ spin case
Pilichos, Evangelos; Font-Bardia, Merce; Cano, Joan; Escuer, Albert; Mayans, Julia; Dalton Transactions  (2022) –; doi:10.1039/D2DT00880G

data_7710202
_publ_section_title
;
 Slow magnetic relaxation for cobalt(II) complexes in axial bipyramidal
 environment: an S = &#x00BD; spin case
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00880G
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C48 H60 Co Cu2 N4 O10, 2(Cl O4), C H4 O, 0.5(H2 O)'
_chemical_formula_sum            'C49 H65 Cl2 Co Cu2 N4 O19.5'
_chemical_formula_weight         1278.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-09 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.243(2)
_cell_angle_beta                 90.262(2)
_cell_angle_gamma                109.057(2)
_cell_formula_units_Z            4
_cell_length_a                   16.1923(9)
_cell_length_b                   17.1783(10)
_cell_length_c                   20.1620(9)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.34
_cell_volume                     5300.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48338
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_min         2.329
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.189(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2629
_refine_ls_number_reflns         48338
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+22.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.523
_reflns_Friedel_fraction_full    0.716
_reflns_Friedel_fraction_max     0.510
_reflns_number_gt                42605
_reflns_number_total             48338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00880g2.cif
_cod_data_source_block           I06ZB118_0m_ba
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C196 H260 Cl8 Co4 Cu8 N16 O78'
_cod_original_formula_weight         5115.82
_cod_original_formula_moiety
'4(C48 H60 Co Cu2 N4 O10), 8(Cl O4), 4(C H4 O), 2(H2 O)'
_cod_original_formula_units_Z            1
_cod_database_code               7710202
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              21236