The disentangling of hysteretic spin transition, polymorphism and metastability in bistable thin films formed by sublimation of bis(scorpionate) Fe(ii) molecules
Iasco, O.; Boillot, M.-L.; Bellec, A.; Guillot, R.; Rivière, E.; Mazerat, S.; Nowak, S.; Morineau, D.; Brosseau, A.; Miserque, F.; Repain, V.; Mallah, T.; Journal of Materials Chemistry C 5 (2017) 11067–; doi:10.1039/C7TC03276E

data_7236895
_publ_section_title
;
 The disentangling of hysteretic spin transition, polymorphism and
 metastability in bistable thin films formed by sublimation of
 bis(scorpionate) Fe(ii) molecules
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11067
_journal_paper_doi               10.1039/C7TC03276E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C15 H22 B Fe0.5 N6'
_chemical_formula_weight         325.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.485(7)
_cell_angle_beta                 108.711(7)
_cell_angle_gamma                109.714(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7770(9)
_cell_length_b                   10.7908(10)
_cell_length_c                   10.9916(17)
_cell_measurement_reflns_used    7827
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.62
_cell_volume                     833.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      240(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_min         2.232
_exptl_absorpt_coefficient_mu    0.453
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             344
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0821P)^2^+0.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3460
_reflns_number_total             5099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03276e2.cif
_cod_data_source_block           Fe_T240K
_cod_original_cell_volume        833.71(18)
_cod_original_formula_sum        'C15 H22 B Fe0.50 N6'
_cod_database_code               7236895
_shelxl_version_number           2013-4
_shelx_res_checksum              66526
_shelx_hkl_checksum              43079