Ferroelectric metallomesogens composed of achiral spin crossover molecules
Akiyoshi, Ryohei; Hirota, Yuma; Kosumi, Daisuke; Tsutsumi, Mayu; Nakamura, Masaaki; Lindoy, Leonard F.; Hayami, Shinya; Chemical Science  (2019) –; doi:10.1039/C9SC01229J

data_1551008
_publ_section_title
;
 Ferroelectric metallomesogens composed of achiral spin crossover
 molecules
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01229J
_journal_year                    2019
_chemical_formula_moiety         'C134 H218 B2 F8 Fe N10 O3'
_chemical_formula_sum            'C134 H218 B2 F8 Fe N10 O3'
_chemical_formula_weight         2246.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2015-07-30 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                83.044(12)
_cell_angle_beta                 80.705(9)
_cell_angle_gamma                69.477(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8289(14)
_cell_length_b                   17.3327(17)
_cell_length_c                   29.608(4)
_cell_measurement_reflns_used    11753
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.03
_cell_volume                     6543.1(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71054
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        25.290
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         2.990
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2448.00
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.013
_refine_diff_density_max         2.06
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         23594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2548
_refine_ls_R_factor_gt           0.1571
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3436
_refine_ls_wR_factor_ref         0.4289
_reflns_number_gt                10520
_reflns_number_total             23594
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9sc01229j2.cif
_cod_data_source_block           '_sc0313'
_cod_database_code               1551008