A fivefold interpenetrating diamondoid three-dimensional metal‒organic framework constructed from benzene-1,4-diacetic acid and flexible triazole derivatives: poly[[(μ~2~-benzene-1,4-diacetato-κ^2^<i>O</i>:<i>O</i>){μ~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^}zinc(II)] monohydrate]
Shen, Hong; Acta Crystallographica Section C 70 (2014) 28–30; doi:10.1107/S2053229613033305

data_2019421
_publ_section_title
;
 A fivefold interpenetrating diamondoid three-dimensional metal--organic
 framework constructed from benzene-1,4-diacetic acid and flexible
 triazole derivatives:
 poly[[(\m~2~-benzene-1,4-diacetato-\k^2^<i>O</i>:<i>O</i>){\m~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^}zinc(II)]
 monohydrate]
;
_journal_coeditor_code           QS3033
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              28
_journal_page_last               30
_journal_paper_doi               10.1107/S2053229613033305
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C10 H8 O4) (C12 H14 N6)] , H2 O'
_chemical_formula_moiety         'C22 H20 N6 O4 Zn, H2 O'
_chemical_formula_sum            'C22 H22 N6 O5 Zn'
_chemical_formula_weight         515.85
_chemical_name_systematic
'Poly[[(\m~2~-benzene-1,4-diacetato-\k^2^<i>O</i>:<i>O</i>){\m~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^}zinc(II)] monohydrate]'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.615(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.824(2)
_cell_length_b                   17.755(2)
_cell_length_c                   9.8630(14)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.31
_cell_volume                     2278.9(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    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8145
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0359P)^2^+1.0515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                1740
_reflns_number_total             2103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3033sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019421
_cod_database_fobs_code          2019421