A hydrostable and twofold interpenetrating three-dimensional zinc‒organic framework with rob topology based on 4,4'-oxydibenzoate and 3,3'-dimethyl-4,4'-bipyridine ligands
Liang, Feng-Lan; Ma, De-Yun; Qin, Liang; Acta Crystallographica Section C 72 (2016) 373–378; doi:10.1107/S205322961600437X

data_2020464
_publ_section_title
;
 A hydrostable and twofold interpenetrating three-dimensional
 zinc--organic framework with rob topology based on 4,4'-oxydibenzoate and
 3,3'-dimethyl-4,4'-bipyridine ligands
;
_journal_coeditor_code           FP3027
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              373
_journal_page_last               378
_journal_paper_doi               10.1107/S205322961600437X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn2 (C14 H8 O5)2 (C12 H12 N2)], 4H2 O'
_chemical_formula_moiety         'C40 H36 N2 O14 Zn2'
_chemical_formula_sum            'C40 H36 N2 O14 Zn2'
_chemical_formula_weight         899.5
_chemical_name_systematic
;Poly[[(\m~2~-3,3'-dimethyl-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')bis(\m~4~-4,4'-oxydibenzoato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')dizinc]
tetrahydrate]
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.864(4)
_cell_length_b                   11.067(2)
_cell_length_c                   22.764(4)
_cell_measurement_reflns_used    8103
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.57
_cell_volume                     4248.5(15)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX DUO CCD'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26264
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.8153
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+4.8367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                3314
_reflns_number_total             3849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fp3027sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020464.cif.'
_cod_original_cell_volume        4248.6(14)
_cod_original_sg_symbol_Hall     -P2a2ac
_cod_database_code               2020464
_cod_database_fobs_code          2020464