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_4107352
_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_moiety         'C42 H63 Fe N7 O3, 2(Cl O4)'
_chemical_formula_sum            'C42 H63 Cl2 Fe N7 O11'
_chemical_formula_weight         968.76
_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                74.96(3)
_cell_angle_beta                 88.13(3)
_cell_angle_gamma                68.18(3)
_cell_formula_units_Z            4
_cell_length_a                   14.541(3)
_cell_length_b                   18.514(4)
_cell_length_c                   19.462(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4686(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.781
_diffrn_measured_fraction_theta_max 0.781
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43465
_diffrn_reflns_theta_full        32.90
_diffrn_reflns_theta_max         32.90
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.91796
_exptl_absorpt_correction_T_min  0.84713
_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            black
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         27353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                16972
_reflns_number_total             27353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077265z-file001.cif
_cod_data_source_block           C6-1_150K
_cod_original_cell_volume        4685.5(17)
_cod_original_formula_sum        'C42 H63 Cl2 Fe1 N7 O11'
_cod_database_code               4107352