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_1568492
_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 N6 Ni2 S6, 2(Cs)'
_chemical_formula_sum            'C6 Cs2 N6 Ni2 S6'
_chemical_formula_weight         731.7
_chemical_name_systematic        'Caesium nickel trithiocyanate'
_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
;
2023-02-07 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.560(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5261(5)
_cell_length_b                   13.0853(10)
_cell_length_c                   5.5409(17)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    15
_cell_measurement_theta_max      60.9
_cell_measurement_theta_min      4.3
_cell_volume                     902.3(3)
_diffrn_ambient_temperature      15
_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 0.81
_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     1.45678
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3115
_diffrn_reflns_theta_full        35.22
_diffrn_reflns_theta_max         60.54
_diffrn_reflns_theta_min         4.63
_diffrn_source                   'neutron source'
_diffrn_source_power             55MW
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_exptl_absorpt_coefficient_mu    0.015
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.6931
_exptl_crystal_description       prism
_exptl_crystal_F_000             289.116
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          1.8
_exptl_crystal_size_mid          0.9
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          1
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.48
_refine_ls_extinction_coef       -458
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    4.55
_refine_ls_goodness_of_fit_ref   3.72
_refine_ls_number_constraints    0
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.1139
_refine_ls_shift/su_max          0.0330
_refine_ls_shift/su_mean         0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                876
_reflns_number_total             1304
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2sc06861c2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1568490--1568497.cif.'
_cod_database_code               1568492