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_1551009
_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 N10 O3 Zn'
_chemical_formula_sum            'C134 H218 B2 F8 N10 O3 Zn'
_chemical_formula_weight         2256.25
_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
;
2019-04-09 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                82.385(6)
_cell_angle_beta                 82.783(7)
_cell_angle_gamma                68.932(5)
_cell_formula_units_Z            2
_cell_length_a                   14.063(4)
_cell_length_b                   17.387(4)
_cell_length_c                   29.844(8)
_cell_measurement_reflns_used    1218
_cell_measurement_temperature    200
_cell_measurement_theta_max      55.41
_cell_measurement_theta_min      3.00
_cell_volume                     6725(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       16
_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            48570
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         2.993
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.81
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1476
_refine_ls_number_reflns         22414
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1230
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1618P)^2^+7.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3126
_refine_ls_wR_factor_ref         0.3473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13146
_reflns_number_total             22414
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9sc01229j2.cif
_cod_data_source_block           Zn-3C16-bzimpy-BF4-2
_cod_database_code               1551009
_shelx_res_checksum              41077