Rational design of a room temperature molecular spin switch. The light-driven coordination induced spin state switch (LD-CISSS) approach.
Dommaschk, M.; Schütt, C; Venkataramani, S.; Jana, U.; Näther, C; Sönnichsen, F D; Herges, R.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17395–17405; doi:10.1039/c4dt03048f

data_7032796
_publ_section_title
;
 Rational design of a room temperature molecular spin switch. The
 light-driven coordination induced spin state switch (LD-CISSS) approach.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17395
_journal_page_last               17405
_journal_paper_doi               10.1039/c4dt03048f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C126 H88 F30 N14 Ni2 O8 S8'
_chemical_formula_weight         2870.00
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_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
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_cell_angle_beta                 97.777(3)
_cell_angle_gamma                117.019(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3795(4)
_cell_length_b                   14.9693(5)
_cell_length_c                   16.9457(6)
_cell_measurement_reflns_used    27602
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.6
_cell_volume                     3119.1(2)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics
'XP (Sheldrick, 2008) and Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     899
_refine_ls_number_reflns         10894
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+1.6298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                8663
_reflns_number_total             10894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03048f2.cif
_cod_data_source_block           herges93
_cod_depositor_comments          'Adding full bibliography for 7032796.cif.'
_cod_original_cell_volume        3119.06(17)
_cod_database_code               7032796