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_7710201
_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_formula_moiety
'C19 H25 Co N2 Ni O7, 2(C18 H18 N2 Ni O4), 2(Cl O4), C H4 O'
_chemical_formula_sum            'C56 H65 Cl2 Co N6 Ni3 O24'
_chemical_formula_weight         1512.10
_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
_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
_cell_angle_beta                 95.410(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.383(3)
_cell_length_b                   22.053(4)
_cell_length_c                   18.065(3)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.28
_cell_volume                     6101.1(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0946
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.778
_diffrn_reflns_theta_min         2.265
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol / ether'
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         12976
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0425P)^2^+14.3169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9709
_reflns_number_total             12976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00880g2.cif
_cod_data_source_block           I06YB55B_0m_a
_cod_original_cell_volume        6100.9(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710201
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63602