Two-step magnetic transition in hybrid organic‒inorganic materials of the (m-xylylenediamine)MeSO4 (Me ‒ Mn, Fe, Co, Ni) type
Luberda-Durnaś, K.; Konieczny, P.; Pełka, R.; Oszajca, M.; Gonzalez Guillen, A.; Korecki, J.; Ciesielska, Z.; Łasocha, W.; New Journal of Chemistry 42 (2018) 18225–; doi:10.1039/C8NJ04036B

data_7057829
_publ_section_title
;
 Two-step magnetic transition in hybrid organic--inorganic materials of
 the (m-xylylenediamine)MeSO4 (Me -- Mn, Fe, Co, Ni) type
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18225
_journal_paper_doi               10.1039/C8NJ04036B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         MnSO4(C8H12N2)
_chemical_formula_sum            'C8 H12 Mn N2 O4 S'
_chemical_formula_weight         287.2
_chemical_name_systematic        MnSO4(MXDA)
_space_group_IT_number           26
_space_group_name_Hall           'P -2a 2a'
_space_group_name_H-M_alt        'P 21 m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P -2a 2a'
_symmetry_space_group_name_H-M   'P 21 m a'
_audit_update_record
;
2018-07-19 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8032(7)
_cell_length_b                   10.9845(6)
_cell_length_c                   4.9528(3)
_cell_measurement_temperature    293
_cell_volume                     533.33(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  diffractometer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    11.947
_exptl_crystal_density_diffrn    1.7883
_exptl_crystal_F_000             294
_pd_char_colour                  beige
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        79.980
_pd_meas_2theta_range_min        4.020
_pd_meas_number_of_points        3799
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        79.98
_pd_proc_2theta_range_min        10.02
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0626
_pd_proc_ls_prof_wR_expected     0.0344
_pd_proc_ls_prof_wR_factor       0.0829
_refine_ls_goodness_of_fit_all   2.41
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     56
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0171
_refine_ls_shift/su_mean         0.0031
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_gt          0.0595
_cod_data_source_file            c8nj04036b2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057828--7057831.cif.
;
_cod_original_cell_volume        533.34(6)
_cod_original_sg_symbol_Hall     'P 2xa;-2y;-2za'
_cod_original_formula_sum        'C8 H12 Mn1 N2 O4 S1'
_cod_database_code               7057829