Magnetic anisotropy in square pyramidal cobalt(II) complexes supported by a tetraazo macrocyclic ligand.
Cui, Hui-Hui; Ding, Man-Man; Zhang, Xiu-Du; Lv, Wei; Zhang, Yi-Quan; Chen, Xue-Tai; Wang, Zhenxing; Ouyang, Zhong-Wen; Xue, Zi-Ling; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14837–14846; doi:10.1039/d0dt01954b

data_7705666
_publ_section_title
;
 Magnetic anisotropy in square pyramidal cobalt(II) complexes supported by
 a tetraazo macrocyclic ligand.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14837
_journal_page_last               14846
_journal_paper_doi               10.1039/d0dt01954b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H28 Cl Co N4, C24 H20 B'
_chemical_formula_sum            'C36 H48 B Cl Co N4'
_chemical_formula_weight         641.97
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-03 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.724(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.999(4)
_cell_length_b                   10.347(2)
_cell_length_c                   30.920(6)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.19
_cell_volume                     6711(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.362
_diffrn_reflns_theta_min         1.600
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.540
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         14835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0402P)^2^+1.9235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10977
_reflns_number_total             14835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01954b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7705666--7705667.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705666
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              21750