Very Long-Lived Photogenerated High-Spin Phase of a Multistable Spin-Crossover Molecular Material.
Delgado, Teresa; Tissot, Antoine; Guénée, Laure; Hauser, Andreas; Valverde-Muñoz, Francisco Javier; Seredyuk, Maksym; Real, José Antonio; Pillet, Sébastien; Bendeif, El-Eulmi; Besnard, Céline; Journal of the American Chemical Society 140 (2018) 12870–12876; doi:10.1021/jacs.8b06042

data_4132753
_publ_section_title
;
 Very Long-Lived Photogenerated High-Spin Phase of a Multistable
 Spin-Crossover Molecular Material.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12870
_journal_page_last               12876
_journal_paper_doi               10.1021/jacs.8b06042
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C30 H48 Fe N10, 2(F6 P)'
_chemical_formula_sum            'C30 H48 F12 Fe N10 P2'
_chemical_formula_weight         894.57
_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-2014/7
_cell_angle_alpha                91.624(5)
_cell_angle_beta                 101.414(5)
_cell_angle_gamma                98.816(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2011(7)
_cell_length_b                   10.1991(9)
_cell_length_c                   21.9496(8)
_cell_measurement_reflns_used    30700
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.842
_cell_volume                     1991.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.842
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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)
;
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.2514
_exptl_crystal_size_mid          0.1810
_exptl_crystal_size_min          0.0845
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         12061
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+3.6327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9703
_reflns_number_total             12061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06042_si_002.cif
_cod_data_source_block           1848629_quenched10K
_cod_database_code               4132753
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80819
_shelx_hkl_checksum              478