High-coordinate Co<sup>II</sup> and Fe<sup>II</sup> compounds constructed from an asymmetric tetradentate ligand show slow magnetic relaxation behavior.
Huang, Xing-Cai; Qi, Zi-Yi; Ji, Cheng-Long; Guo, Yi-Ming; Yan, Shi-Chang; Zhang, Yi-Quan; Shao, Dong; Wang, Xin-Yi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8940–8948; doi:10.1039/c8dt01829d

data_7046583
_publ_section_title
;
 High-coordinate Co<sup>II</sup> and Fe<sup>II</sup> compounds constructed
 from an asymmetric tetradentate ligand show slow magnetic relaxation
 behavior.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8940
_journal_page_last               8948
_journal_paper_doi               10.1039/c8dt01829d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C16 H13 Co N7 O7'
_chemical_formula_weight         474.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                76.07(2)
_cell_angle_beta                 74.63(4)
_cell_angle_gamma                66.64(3)
_cell_formula_units_Z            2
_cell_length_a                   8.078(5)
_cell_length_b                   9.943(5)
_cell_length_c                   13.111(5)
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.661
_cell_measurement_theta_min      2.798
_cell_volume                     921.2(8)
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick 2014)'
_computing_data_collection       'Bruker Apex D8 QUEST'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9626
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_min         2.798
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0540P)^2^+0.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3461
_reflns_number_total             4196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01829d2.cif
_cod_data_source_block           Co7
_cod_depositor_comments
'Adding full bibliography for 7046582--7046584.cif.'
_cod_original_cell_volume        921.2(9)
_cod_database_code               7046583
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.907
_exptl_absorpt_special_details
;
The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71041    8.088    9.949   13.159   76.106   74.540   66.740
;
_shelx_res_checksum              20354