Non-collinear magnetism in the post-perovskite thiocyanate frameworks CsM(NCS)<sub>3</sub>.
Geers, Madeleine; Lee, Jie Yie; Ling, Sanliang; Fabelo, Oscar; Cañadillas-Delgado, Laura; Cliffe, Matthew J.; Chemical science 14 (2023) 3531–3540; doi:10.1039/d2sc06861c

data_1568490
_publ_section_title
;
 Non-collinear magnetism in the post-perovskite thiocyanate frameworks
 CsM(NCS)<sub>3</sub>.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              3531
_journal_page_last               3540
_journal_paper_doi               10.1039/d2sc06861c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C6 Mn2 N6 S6, 2(Cs)'
_chemical_formula_sum            'C6 Cs2 Mn2 N6 S6'
_chemical_formula_weight         724.2
_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_properties_physical    Hygroscopic,Deliquescent
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8390(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7468(3)
_cell_length_b                   13.2446(3)
_cell_length_c                   5.65410(10)
_cell_measurement_reflns_used    558
_cell_measurement_temperature    2
_cell_measurement_theta_max      62.025
_cell_measurement_theta_min      4.33
_cell_volume                     949.61(4)
_diffrn_ambient_temperature      2
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.4551
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5326
_diffrn_reflns_theta_full        53.47
_diffrn_reflns_theta_max         61.03
_diffrn_reflns_theta_min         4.56
_diffrn_source                   'neutron source'
_diffrn_source_power             55MW
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_exptl_absorpt_coefficient_mu    0.017
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.5326
_exptl_crystal_description       prism
_exptl_crystal_F_000             232.996
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          6.3
_exptl_crystal_size_mid          2.6
_exptl_crystal_size_min          1.1
_exptl_crystal_size_rad          3
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.50
_refine_ls_goodness_of_fit_ref   2.49
_refine_ls_number_constraints    0
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0068
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                1616
_reflns_number_total             1659
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2sc06861c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1568490--1568497.cif.'
_cod_database_code               1568490