Dielectric anomaly and relaxation natures in a Zn-Cr pillar−layered metal−organic framework with cages and channels
Xue, Chen; Yao, Zhi-Yuan; Liu, Shao-Xian; Luo, Hong-Bin; Zou, Yang; Li, Li; Ren, Xiao-Ming; Journal of Solid State Chemistry 250 (2017) 107–113; doi:10.1016/j.jssc.2017.03.029

data_1560479
_publ_section_title
;
 Dielectric anomaly and relaxation natures in a Zn-Cr
 pillar&#x2212;layered metal&#x2212;organic framework with cages and
 channels
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               113
_journal_paper_doi               10.1016/j.jssc.2017.03.029
_journal_volume                  250
_journal_year                    2017
_chemical_formula_moiety         'C54 H30 Cr3 N6 O28 Zn3 '
_chemical_formula_sum            'C54 H30 Cr3 N6 O28 Zn3'
_chemical_formula_weight         1563.01
_space_group_crystal_system      hexagonal
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   16.7714(8)
_cell_length_b                   16.7714(8)
_cell_length_c                   14.4687(14)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      57.509
_cell_measurement_theta_min      4.759
_cell_volume                     3524.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25605
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  27.421
_exptl_absorpt_correction_T_min  2.429
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.024
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 1012 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2471
_reflns_number_total             2972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-250-107.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        3524.5(5)
_cod_original_formula_sum        'C54 H30 Cr3 N6 O28 Zn3 '
_cod_database_code               1560479
_shelx_res_checksum              67873
_shelx_hkl_checksum              59039
_shelx_fab_checksum              41306