Three-Way Crystal-to-Crystal Reversible Transformation and Controlled Spin Switching by a Nonporous Molecular Material.
Costa, José Sánchez; Rodríguez-Jiménez, Santiago; Craig, Gavin A.; Barth, Benjamin; Beavers, Christine M.; Teat, Simon J.; Aromí, Guillem; Journal of the American Chemical Society 136 (2014) 3869–3874; doi:10.1021/ja411595y

data_4121421
_publ_section_title
;
 Three-Way Crystal-to-Crystal Reversible Transformation and Controlled
 Spin Switching by a Nonporous Molecular Material.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3869
_journal_page_last               3874
_journal_paper_doi               10.1021/ja411595y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
;
C36 H30 Fe N10 O2, 0.5(C3 H6 O),C3 H6 O, 2(Cl O4) 
;
_chemical_formula_sum            'C40.5 H39 Cl2 Fe N10 O11.5'
_chemical_formula_weight         976.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.946(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0569(17)
_cell_length_b                   21.606(3)
_cell_length_c                   15.2698(19)
_cell_measurement_reflns_used    8435
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      3.00
_cell_volume                     4205.0(9)
_computing_cell_refinement       'SAINT V7.60A (Bruker, 2009)'
_computing_data_collection       'Apex2 v2010.3 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source         'Advanced Light Source Beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33790
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.8169
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+1.4652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                7269
_reflns_number_total             8574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja411595y_si_005.cif
_cod_data_source_block           lp24c
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_original_formula_sum        'C40.50 H39 Cl2 Fe N10 O11.50'
_cod_database_code               4121421