Slow-Relaxation Behavior of a Mononuclear Co(II) Complex Featuring Long Axial Co-O Bond.
Xia, Zhengyao; Li, Yan; Ji, Cheng; Jiang, Yucheng; Ma, Chunlan; Gao, Ju; Zhang, Jinlei; Nanomaterials (Basel, Switzerland) 12 (2022) 707–; doi:10.3390/nano12040707

data_1566575
_publ_section_title
;
 Slow-Relaxation Behavior of a Mononuclear Co(II) Complex Featuring Long
 Axial Co-O Bond.
;
_journal_issue                   4
_journal_name_full               'Nanomaterials (Basel, Switzerland)'
_journal_page_first              707
_journal_paper_doi               10.3390/nano12040707
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C14 H16 Co N2 O12'
_chemical_formula_weight         463.22
_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   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 100.4560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9863(3)
_cell_length_b                   23.7443(11)
_cell_length_c                   10.6564(5)
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.59
_cell_volume                     1738.38(14)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15385
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.592
_exptl_absorpt_coefficient_mu    1.061
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0278
_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^+1.1710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3567
_reflns_number_total             3989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CIF.cif
_cod_data_source_block           aaa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566575
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              59436
_shelx_hkl_checksum              13336