Directionally tunable and mechanically deformable ferroelectric crystals from rotating polar globular ionic molecules
Jun Harada; Takafumi Shimojo; Hideaki Oyamaguchi; Hiroyuki Hasegawa; Yukihiro Takahashi; Koichiro Satomi; Yasutaka Suzuki; Jun Kawamata; Tamotsu Inabe; Nature Chemistry 8 (2016) 946–952; doi:10.1038/nchem.2567

data_1551317
_publ_section_title
;
 Directionally tunable and mechanically deformable ferroelectric crystals
 from rotating polar globular ionic molecules
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              946
_journal_page_last               952
_journal_paper_doi               10.1038/nchem.2567
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         '2(O2 Re0.5), C7 N1'
_chemical_formula_sum            'C7 H14 N O4 Re'
_chemical_formula_weight         362.39
_chemical_name_systematic        'quinuclidinium perrhenate'
_space_group_crystal_system      rhombohedral
_space_group_IT_number           160
_space_group_name_Hall           'P 3* -2'
_space_group_name_H-M_alt        'R 3 m :R'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_cell_angle_alpha                89.912(3)
_cell_angle_beta                 89.912(3)
_cell_angle_gamma                89.912(3)
_cell_formula_units_Z            1
_cell_length_a                   6.360(2)
_cell_length_b                   6.360(2)
_cell_length_c                   6.360(2)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    350
_cell_measurement_theta_max      27.447
_cell_measurement_theta_min      3.203
_cell_volume                     257.26(14)
_computing_cell_refinement       'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      350
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII Ultra'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         3.203
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.794
_exptl_absorpt_correction_T_max  0.1054
_exptl_absorpt_correction_T_min  0.0379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1283 before and 0.0716 after correction. The Ratio of minimum to maximum transmission is 0.3596. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       block
_exptl_crystal_F_000             170
_exptl_crystal_preparation       'ferroelectric crystal'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         473
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                473
_reflns_number_total             473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2567-s3.cif
_cod_data_source_block           Quinuclidiniumreo4_350k
_cod_original_cell_volume        257.2(3)
_cod_original_sg_symbol_H-M      'R 3 m:r'
_cod_database_code               1551317
_shelx_estimated_absorpt_t_max   0.201
_shelx_estimated_absorpt_t_min   0.126
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58(14) 0.42(14)
2. Restrained distances
 Re1-O1
 1.7 with sigma of 0.02
 Re1-O2
 1.7 with sigma of 0.02
3. Others
 Uiso(N1)=Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=FVAR(1)
 Fixed Sof: O1(0.33333) O2(0.33333) N1(0.16667) C1(0.33333) C2(0.33333)
 C3(0.16667) C4(0.16667) C5(0.16667)
;
_shelx_res_checksum              72523
_shelx_hkl_checksum              41843
_olex2_submission_special_instructions 'No special instructions were received'