Thermal- and Light-Induced Spin-Crossover Bistability in a Disrupted Hofmann-Type 3D Framework.
Sciortino, Natasha F.; Neville, Suzanne M.; Létard, Jean-François; Moubaraki, Boujemaa; Murray, Keith S.; Kepert, Cameron J.; Inorganic chemistry 53 (2014) 7886–; doi:10.1021/ic500323r

data_4340641
_publ_section_title
;
 Thermal- and Light-Induced Spin-Crossover Bistability in a Disrupted
 Hofmann-Type 3D Framework.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7886
_journal_paper_doi               10.1021/ic500323r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H20 Fe2 N12 O2 Pt2 Se2, 3(C2 H6 O)'
_chemical_formula_sum            'C34 H38 Fe2 N12 O5 Pt2 Se2'
_chemical_formula_weight         1354.54
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.881(8)
_cell_angle_beta                 79.811(8)
_cell_angle_gamma                70.300(8)
_cell_formula_units_Z            2
_cell_length_a                   11.3127(18)
_cell_length_b                   14.687(2)
_cell_length_c                   14.766(2)
_cell_measurement_reflns_used    8910
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      33.1685
_cell_measurement_theta_min      3.1045
_cell_volume                     2273.1(6)
_computing_cell_refinement       'SAINT Ver. 7.23A  (Bruker-AXS, 2005)'
_computing_data_collection       'APEX2 Ver. 2.1-3 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.23A'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker-Nonius FR591 Kappa APEX II'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53588
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         3.150
_exptl_absorpt_coefficient_mu    8.412
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.607612
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.753
_refine_diff_density_min         -3.679
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         17141
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0298P)^2^+21.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13935
_reflns_number_total             17141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500323r_si_001.cif
_cod_data_source_block           global
_cod_original_cell_volume        2273.3(6)
_cod_database_code               4340641
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.786