Anion-induced ferroelectric polarization in a luminescent metal‒organic cage compound
Yadav, Ashok; Srivastava, Anant Kumar; Kulkarni, Priyangi; Divya, Pillutla; Steiner, Alexander; Praveenkumar, B.; Boomishankar, Ramamoorthy; J. Mater. Chem. C 5 (2017) 10624–; doi:10.1039/C7TC03375C

data_7236904
_publ_section_title
;
 Anion-induced ferroelectric polarization in a luminescent metal--organic
 cage compound
;
_journal_issue                   40
_journal_name_full               'J. Mater. Chem. C'
_journal_page_first              10624
_journal_paper_doi               10.1039/C7TC03375C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
'(C120 H144 N48 O12 P8 S8 Zn6 12+), 12(Cl O4 1+), 18.75(H2 O)'
_chemical_formula_sum            'C120 H181.5 Cl12 N48 O78.75 P8 S8 Zn6'
_chemical_formula_weight         4878.48
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-19 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   44.497(4)
_cell_length_b                   44.497(4)
_cell_length_c                   44.497(4)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.24
_cell_volume                     88103(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            340879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         4.096
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             39992
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6728
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         12925
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1675P)^2^+1191.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2870
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9828
_reflns_number_total             12925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03375c3.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        88100(23)
_cod_original_formula_sum        'C120 H181.50 Cl12 N48 O78.75 P8 S8 Zn6'
_cod_database_code               7236904
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35575
_shelx_hkl_checksum              51083