Stabilizing low symmetry-based functions of materials at room temperature through isosymmetric electronic bistability.
Valverde-Muñoz, Francisco Javier; Torres Ramírez, Ricardo Guillermo; Trzop, Elzbieta; Bataille, Thierry; Daro, Nathalie; Denux, Dominique; Guionneau, Philippe; Cailleau, Hervé; Chastanet, Guillaume; Le Guennic, Boris; Collet, Eric; Materials horizons 12 (2025) 1463–1472; doi:10.1039/d4mh01318b

data_1573863
_publ_section_title
;
 Stabilizing low symmetry-based functions of materials at room temperature
 through isosymmetric electronic bistability.
;
_journal_issue                   5
_journal_name_full               'Materials horizons'
_journal_page_first              1463
_journal_page_last               1472
_journal_paper_doi               10.1039/d4mh01318b
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C42 H28 Fe N6 S2'
_chemical_formula_sum            'C42 H28 Fe N6 S2'
_chemical_formula_weight         736.67
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2537(4)
_cell_length_b                   14.2713(5)
_cell_length_c                   17.4543(5)
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    91(5)
_cell_measurement_theta_max      27.2590
_cell_measurement_theta_min      3.1270
_cell_volume                     3550.53(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      91(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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   -116.00 -91.00   1.00   90.00    --  -33.50 178.00 120.00   25
  2  \w     60.00 111.00   1.00   90.00    --   35.69 178.00   0.00   51
  3  \w     60.00  87.00   1.00   90.00    --   35.69 178.00 150.00   27
  4  \w     64.00  97.00   1.00   90.00    --   35.69 178.00 -60.00   33
  5  \w     17.00  90.00   1.00   90.00    --   35.69  57.00   0.00   73
  6  \w     40.00  75.00   1.00   90.00    --   35.69 -99.00   0.00   35
  7  \w      5.00  71.00   1.00   90.00    --   35.69 -99.00 120.00   66
  8  \w     -4.00  91.00   1.00   90.00    --   35.69  19.00-120.00   95
  9  \w     -6.00 101.00   1.00   90.00    --   35.69   0.00 150.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378347000
_diffrn_orient_matrix_UB_12      -0.0287011000
_diffrn_orient_matrix_UB_13      -0.0122376000
_diffrn_orient_matrix_UB_21      0.0295323000
_diffrn_orient_matrix_UB_22      -0.0398753000
_diffrn_orient_matrix_UB_23      0.0016727000
_diffrn_orient_matrix_UB_31      -0.0131886000
_diffrn_orient_matrix_UB_32      -0.0073354000
_diffrn_orient_matrix_UB_33      0.0387276000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0310P)^2^+1.1675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2553
_reflns_number_total             3489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01318b3.cif
_cod_data_source_block           Fe_PM_PEA_NCS_90K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573863--1573864.cif.
;
_cod_database_code               1573863
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C42 H28 Fe1 N6 S2'
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9-C10 = C20-C19 = C21-C20 = C18-C17
 1.39 with sigma of 0.01
 C9-C10
 1.39 with sigma of 0.005
 C20-C19 = C21-C20
 1.39 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C9(H9), C2(H2), C5(H5), C21(H21), C12(H12), C19(H19),
 C10(H10), C3(H3), C20(H20), C4(H4), C18(H18), C17(H17)
;
_shelx_res_checksum              26072
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.027
_oxdiff_exptl_absorpt_empirical_full_min 0.975