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_1568491
_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         724.18
_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8159(3)
_cell_length_b                   13.3648(3)
_cell_length_c                   5.6774(1)
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.5580
_cell_measurement_theta_min      6.6690
_cell_volume                     967.11(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -50.00  32.00   1.00    1.00    --  -41.93  38.00-180.00   82
  2  \w   -130.00  46.00   1.00    1.00    --  -41.93   0.00 150.00  176
  3  \w     23.00  98.00   1.00    1.00    --   41.93-125.00  60.00   75
  4  \w     23.00  98.00   1.00    1.00    --   41.93-125.00-120.00   75
  5  \w     33.00  98.00   1.00    4.00    --  105.94 -45.00 -30.00   65
  6  \w     53.00 178.00   1.00    4.00    --  105.94  15.00 -30.00  125
  7  \w     33.00 118.00   1.00    4.00    --  105.94-125.00   0.00   85
  8  \w     78.00 178.00   1.00    4.00    --  105.94  30.00  30.00  100
  9  \w     33.00  98.00   1.00    4.00    --  105.94 -45.00 150.00   65
 10  \w     30.00 139.00   1.00    4.00    --  105.94 -77.00 150.00  109
 11  \w     30.00  91.00   1.00    4.00    --  105.94 -30.00   0.00   61
 12  \w     24.00 110.00   1.00    4.00    --  105.94 -95.00   0.00   86
 13  \w     33.00 118.00   1.00    4.00    --  105.94-125.00-180.00   85
 14  \w     24.00 110.00   1.00    4.00    --  105.94 -95.00  90.00   86
 15  \w     33.00  98.00   1.00    4.00    --  105.94 -45.00  60.00   65
 16  \w     33.00  98.00   1.00    4.00    --  105.94 -45.00-150.00   65
 17  \w   -118.00-103.00   1.00    1.00    --  -41.93 -77.00   0.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8091
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.644
_diffrn_reflns_theta_min         4.794
_exptl_absorpt_coefficient_mu    45.620
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.135
_refine_diff_density_max         4.755
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1875
_reflns_number_total             1924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06861c2.cif
_cod_data_source_block           mnmjcd
_cod_depositor_comments
'Adding full bibliography for 1568490--1568497.cif.'
_cod_database_code               1568491
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              71328
_shelx_hkl_checksum              61481
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;