A fivefold interpenetrating diamond-like three-dimensional metal‒organic framework: poly[(μ~2~-benzene-1,4-diacetato)[μ~2~-1,6-bis(1,2,4-triazol-1-yl)hexane]zinc(II)]
Wang, Jun; Xu, Xiao-Juan; Tao, Jian-Qing; Tan, Chun-Yun; Acta Crystallographica Section C 68 (2012) m309–m311; doi:10.1107/S0108270112042941

data_2018608
_publ_section_title
;
 A fivefold interpenetrating diamond-like three-dimensional metal--organic
 framework:
 poly[(\m~2~-benzene-1,4-diacetato)[\m~2~-1,6-bis(1,2,4-triazol-1-yl)hexane]zinc(II)]
;
_journal_coeditor_code           EG3100
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m309
_journal_page_last               m311
_journal_paper_doi               10.1107/S0108270112042941
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C10 H8 O4)(C10 H16 N6) ]'
_chemical_formula_moiety         'C20 H24 N6 O4 Zn'
_chemical_formula_sum            'C20 H24 N6 O4 Zn'
_chemical_formula_weight         477.84
_chemical_name_systematic
;
Poly[(\m~2~-benzene-1,4-diacetato)[\m~2~-1,6-bis(1,2,4-triazol-1-yl)hexane]\
zinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.223(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.203(2)
_cell_length_b                   5.9721(9)
_cell_length_c                   22.156(3)
_cell_measurement_reflns_used    2237
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.13
_cell_volume                     2116.2(5)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5464
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0465P)^2^+0.7307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1713
_reflns_number_total             2080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018608
_cod_database_fobs_code          2018608