Spin Interactions and Magnetic Anisotropy in a Triangular Nickel(II) Complex with Triaminoguanidine Ligand Framework
Michael Böhme; Dirk Schuch; Axel Buchholz; Helmar Görls; Winfried Plass; Zeitschrift fuer Anorganische und Allgemeine Chemie 646 (2020) 166–174; doi:10.1002/zaac.201900288

data_1573820
_publ_section_title
;
 Spin Interactions and Magnetic Anisotropy in a Triangular Nickel(II)
 Complex with Triaminoguanidine Ligand Framework
;
_journal_issue                   3
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              166
_journal_page_last               174
_journal_paper_doi               10.1002/zaac.201900288
_journal_volume                  646
_journal_year                    2020
_chemical_formula_sum            'C71 H79 Br3 Cl N19 Ni3 O9'
_chemical_formula_weight         1793.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.691(2)
_cell_angle_beta                 73.096(2)
_cell_angle_gamma                84.678(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5258(4)
_cell_length_b                   18.0165(7)
_cell_length_c                   20.8704(9)
_cell_measurement_temperature    183(2)
_cell_volume                     4252.8(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-san'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27941
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         18684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          1.266
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+5.4071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                10975
_reflns_number_total             18684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            FO2729.cif
_cod_data_source_block           FO2729
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1573820