Tuning magnetic properties by crystal engineering in a family of coordination polymers based on Ni(ii) sulphates
González Guillén, Anabel B.; Konieczny, Piotr; Luberda-Durnaś, Katarzyna; Oszajca, Marcin; Kozieł, Marcin; Łasocha, Wiesław; New Journal of Chemistry 46 (2022) 14786–14792; doi:10.1039/D2NJ01188C

data_1567142
_publ_section_title
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 Tuning magnetic properties by crystal engineering in a family of
 coordination polymers based on Ni(ii) sulphates
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14786
_journal_page_last               14792
_journal_paper_doi               10.1039/D2NJ01188C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C6 H8 N2 Ni O4 S'
_chemical_formula_sum            'C6 H8 N2 Ni O4 S'
_chemical_formula_weight         262.9
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_update_record
;
2018-03-08 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4760(6)
_cell_length_b                   7.2221(7)
_cell_length_c                   16.615(2)
_cell_measurement_temperature    293
_cell_volume                     777.09(14)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Panalytical XpertPro'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    6.093
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_F_000             536
_pd_char_colour                  grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        89.986
_pd_meas_2theta_range_min        4.004
_pd_meas_number_of_points        6615
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        89.986
_pd_proc_2theta_range_min        4.004
_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        0.0300
_pd_proc_ls_prof_wR_expected     0.0130
_pd_proc_ls_prof_wR_factor       0.0414
_refine_ls_goodness_of_fit_all   3.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     43
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0227
_refine_ls_shift/su_mean         0.0025
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0359
_refine_ls_wR_factor_gt          0.0359
_cod_data_source_file            d2nj01188c2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567140--1567142.cif.
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_cod_original_formula_sum        'C6 H8 N2 Ni1 O4 S1'
_cod_database_code               1567142