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_4340642
_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                85.062(5)
_cell_angle_beta                 78.378(5)
_cell_angle_gamma                69.983(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9555(11)
_cell_length_b                   14.7173(14)
_cell_length_c                   14.4397(15)
_cell_measurement_reflns_used    7166
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.4925
_cell_measurement_theta_min      2.881
_cell_volume                     2142.3(4)
_computing_cell_refinement       'SAINT Ver. 7.60A  (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2009.3-0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.60A'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82935
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.197
_exptl_absorpt_coefficient_mu    8.926
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.790619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.244
_refine_diff_density_min         -3.296
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         10613
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0275P)^2^+24.5425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7662
_reflns_number_total             10613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500323r_si_002.cif
_cod_data_source_block           global
_cod_database_code               4340642
_shelx_estimated_absorpt_t_min   0.175
_shelx_estimated_absorpt_t_max   0.469