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_4121420
_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, 1.25 (C H4 O), 0.5 (H2 O), 2(Cl O4)
;
_chemical_formula_sum            'C37.25 H35 Cl2 Fe N10 O11.75'
_chemical_formula_weight         937.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                71.792(4)
_cell_angle_beta                 69.208(4)
_cell_angle_gamma                62.660(4)
_cell_formula_units_Z            2
_cell_length_a                   12.708(4)
_cell_length_b                   13.214(5)
_cell_length_c                   14.931(5)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.31
_cell_volume                     2048.2(12)
_computing_cell_refinement       'SAINT V7.68A (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      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22242
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.745234
_exptl_absorpt_correction_T_min  0.559072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS-2008/4 (Sheldrick, 2008) '
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             965
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     824
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0781
_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^)+(0.1082P)^2^+6.8686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                4320
_reflns_number_total             5825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja411595y_si_007.cif
_cod_data_source_block           twin5
_cod_original_cell_volume        2048.1(12)
_cod_database_code               4121420