Controllable assembly of a three-dimensional metal‒organic supramolecular framework displaying hydrogen-bonding and π‒π stacking interactions
Cai, Hua; Xiao, Yan-Ling; Guo, Ying; Li, Jian-Gang; Acta Crystallographica Section C 70 (2014) 722–725; doi:10.1107/S2053229614014247

data_2019602
_publ_section_title
;
 Controllable assembly of a three-dimensional metal--organic
 supramolecular framework displaying hydrogen-bonding and \p--\p stacking
 interactions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              722
_journal_page_last               725
_journal_paper_doi               10.1107/S2053229614014247
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Zn2 (C10 H8 N3 O2)2 (C8 H4 O4) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C28 H22 N6 O9 Zn2, 2H2 O'
_chemical_formula_sum            'C28 H26 N6 O11 Zn2'
_chemical_formula_weight         753.29
_chemical_name_systematic
'Poly[[aqua(\m~2~-phthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^){\m~3~-2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]acetato-\k^4^<i>N</i>^2^,<i>N</i>^3^:<i>O</i>:<i>O</i>'}{\m~2~-2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]acetato-\k^3^<i>N</i>^2^,<i>N</i>^3^:<i>O</i>}dizinc(II)] dihydrate]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.5450(10)
_cell_angle_beta                 106.9040(10)
_cell_angle_gamma                106.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1541(9)
_cell_length_b                   11.6710(9)
_cell_length_c                   12.2073(10)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.26
_cell_volume                     1441.6(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2005)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and <i>TOPOS</i> (Blatov, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7932
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7224
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0316P)^2^+1.1689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                4285
_reflns_number_total             5588
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wq3067sup1.cf
_cod_data_source_block           I
_cod_database_code               2019602
_cod_database_fobs_code          2019602