Does the Solid-Liquid Crystal Phase Transition Provoke the Spin-State Change in Spin-Crossover Metallomesogens?
Maksym Seredyuk; Ana B. Gaspar; Vadim Ksenofontov; Yury Galyametdinov; Joachim Kusz; Philipp Gütlich; Journal of the American Chemical Society 130 (2008) 1431–1439; doi:10.1021/ja077265z

data_4107353
_publ_section_title
;
 Does the Solid-Liquid Crystal Phase Transition Provoke the Spin-State
 Change in Spin-Crossover Metallomesogens?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1431
_journal_page_last               1439
_journal_paper_doi               10.1021/ja077265z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C45 H69 Cl2 Fe N7 O11'
_chemical_formula_weight         1010.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.175(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.713(5)
_cell_length_b                   19.072(5)
_cell_length_c                   14.697(5)
_cell_measurement_temperature    90(2)
_cell_volume                     4891(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  KM4_CCD_Sapphire3
_diffrn_measurement_method       \q-scan
_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  0.129
_diffrn_reflns_av_unetI/netI     0.1785
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42192
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         33.1
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.88448
_exptl_absorpt_correction_T_min  0.85431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         16316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                8080
_reflns_number_total             16316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077265z-file002.cif
_cod_data_source_block           C6-2_90K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107353