Zn(ii)-based metal-organic framework: an exceptionally thermally stable, guest-free low dielectric material
Shruti Mendiratta; Muhammad Usman; Chun-Chi Chang; Yung-Chi Lee; Jenq-Wei Chen; Maw-Kuen Wu; Ying-Chih Lin; Chao-Ping Hsu; Kuang-Lieh Lu; Journal of Materials Chemistry C 5 (2017) 1508–1513; doi:10.1039/C6TC05314A

data_7235183
_publ_section_title
;
 Zn(ii)-based metal-organic framework: an exceptionally thermally stable,
 guest-free low dielectric material
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1508
_journal_page_last               1513
_journal_paper_doi               10.1039/C6TC05314A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C42 H26 N12 Zn2'
_chemical_formula_sum            'C42 H26 N12 Zn2'
_chemical_formula_weight         829.49
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.852(2)
_cell_angle_beta                 96.899(2)
_cell_angle_gamma                116.498(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6285(3)
_cell_length_b                   9.8729(3)
_cell_length_c                   10.6722(4)
_cell_measurement_reflns_used    13124
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     872.06(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10529
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+0.7068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                5100
_reflns_number_total             5839
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-1508.cif
_cod_data_source_block           11790
_cod_database_code               7235183