Guest dependent dielectric properties of nickel(ii)-based supramolecular networks
Mendiratta, Shruti; Usman, Muhammad; Luo, Tzuoo-Tsair; Lee, Shang-Fan; Lin, Ying-Chih; Lu, Kuang-Lieh; CrystEngComm 16 (2014) 6309–; doi:10.1039/c4ce00218k

data_7216039
_publ_section_title
;
 Guest dependent dielectric properties of nickel(ii)-based supramolecular
 networks
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6309
_journal_paper_doi               10.1039/c4ce00218k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C152 H114 N42 Ni4 O8'
_chemical_formula_sum            'C152 H114 N42 Ni4 O8'
_chemical_formula_weight         2891.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6883(11)
_cell_length_b                   37.728(3)
_cell_length_c                   29.351(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     14050(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            93812
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         24743
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+10.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                14610
_reflns_number_total             24743
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00218k2.cif
_cod_data_source_block           a12680
_cod_depositor_comments
'Adding full bibliography for 7216039--7216040.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7216039