Altering polarization attributes in ferroelectric metallo-cavitands by varying hydrated alkali-metal guest cations
Srivastava, Anant Kumar; Vijayakanth, Thangavel; Divya, Pillutla; Praveenkumar, B.; Steiner, Alexander; Boomishankar, Ramamoorthy; Journal of Materials Chemistry C 5 (2017) 7352–; doi:10.1039/C7TC01758H

data_7236799
_publ_section_title
;
 Altering polarization attributes in ferroelectric metallo-cavitands by
 varying hydrated alkali-metal guest cations
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7352
_journal_paper_doi               10.1039/C7TC01758H
_journal_volume                  5
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_sum            'C128 H206 Co4 Cs N41 O78 P8'
_chemical_formula_weight         4183.72
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-12 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.580(3)
_cell_length_b                   24.580(3)
_cell_length_c                   17.611(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.18
_cell_volume                     10640(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_measured_fraction_theta_max 0.998
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0254
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_preparation       ', Ferroelectric and dielectric'
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'Re-crystallisation from solvent: Methanol and water'
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;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0605P)^2^+6.6976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1133
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_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5213
_reflns_number_total             6612
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compound_Hy-Cs_2_sq
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_shelx_shelxl_version_number     2014/7
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