Quantifying magnetic anisotropy using X-ray and neutron diffraction
Klahn, Emil Andreasen; Damgaard-Møller, Emil; Krause, Lennard; Kibalin, Iurii; Gukasov, Arsen; Tripathi, Shalini; Swain, Abinash; Shanmugam, Maheswaran; Overgaard, Jacob; IUCrJ 8 (2021) –; doi:10.1107/S2052252521008290

data_1564498
_publ_section_title
;
 Quantifying magnetic anisotropy using X-ray and neutron diffraction
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252521008290
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C10 H24 Br2 Co N4 S2'
_chemical_formula_sum            'C10 H24 Br2 Co N4 S2'
_chemical_formula_weight         483.18
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '14-May-21 T16:49:10-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 92.363(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.798(4)
_cell_length_b                   12.961(8)
_cell_length_c                   14.636(6)
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      17.58
_cell_measurement_theta_min      2.21
_cell_volume                     1857.1(16)
_diffrn_ambient_temperature      20.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.24860
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            695086
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        8.578
_diffrn_reflns_theta_max         24.520
_diffrn_reflns_theta_min         0.734
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.9030
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       block
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         26535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.014
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.029
_cod_data_source_file            lt5038.cif
_cod_data_source_block           cobr
_cod_original_cell_volume        1856.9(16)
_cod_database_code               1564498