Discrimination between two memory channels by molecular alloying in a doubly bistable spin crossover material
Valverde-Muñoz, Francisco Javier; Seredyuk, Maksym; Meneses-Sánchez, Manuel; Muñoz, M. Carmen; Bartual-Murgui, Carlos; Real Cabezos, José Antonio A; Chemical Science  (2019) –; doi:10.1039/C8SC05256E

data_1550636
_publ_section_title
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 Discrimination between two memory channels by molecular alloying in a
 doubly bistable spin crossover material
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05256E
_journal_year                    2019
_chemical_formula_moiety         '2(As F6), C30 H46 Fe N10'
_chemical_formula_sum            'C30 H48 As2 F12 Fe N10'
_chemical_formula_weight         982.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-19 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.428(7)
_cell_angle_beta                 100.894(7)
_cell_angle_gamma                99.001(7)
_cell_formula_units_Z            2
_cell_length_a                   9.4189(8)
_cell_length_b                   10.3506(9)
_cell_length_c                   22.4440(18)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      29.9076
_cell_measurement_theta_min      2.9995
_cell_volume                     2118.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type
'Supernova, Single source at offset, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27229
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.962
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption SCALE3 ABSPACK'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10931
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0728P)^2^+1.2108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5545
_reflns_number_total             10931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05256e2.cif
_cod_data_source_block           ja1197
_cod_original_cell_volume        2118.8(3)
_cod_database_code               1550636
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30A,H30B,H30C} of C30, {H10A,H10B,H10C} of C10, All C(H,
  H) groups
 At 1.5 times of:
  {H20A,H20B,H20C} of C20
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.2
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
3.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22),
 C24(H24)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              98802
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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