A twofold interpenetrating three-dimensional zinc‒organic framework built from naphthalene-1,4-dicarboxylate and 4,4'-bipyridine ligands
Cui, Guo-Gen; Yang, Xiao-Xi; Yang, Jian-Ping; Acta Crystallographica Section C 70 (2014) 498–501; doi:10.1107/S2053229614008407

data_2019509
_publ_section_title
;
 A twofold interpenetrating three-dimensional zinc--organic framework
 built from naphthalene-1,4-dicarboxylate and 4,4'-bipyridine ligands
;
_journal_coeditor_code           SK3543
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              498
_journal_page_last               501
_journal_paper_doi               10.1107/S2053229614008407
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Zn2 (C12 H6 O4)2 (C10 H8 N2)] , C3 H7 N O, H2 O'
_chemical_formula_moiety         'C34 H20 N2 O8 Zn2, C3 H7 N O, H2 O'
_chemical_formula_sum            'C37 H29 N3 O10 Zn2'
_chemical_formula_weight         806.37
_chemical_name_systematic
;Poly[[(\m~2~-4,4'-bipyridine)(\m~4~-naphthalene-1,4-dicarboxylato)(\m~2~-naphthalene-1,4-dicarboxylato)dizinc(II)] dimethylformamide monosolvate
monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                94.60(3)
_cell_angle_beta                 93.75(3)
_cell_angle_gamma                99.87(3)
_cell_formula_units_Z            2
_cell_length_a                   10.239(2)
_cell_length_b                   12.191(2)
_cell_length_c                   13.910(3)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.35
_cell_volume                     1699.5(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       \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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13552
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.973
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                4067
_reflns_number_total             6120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3543sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019509.cif.'
_cod_database_code               2019509
_cod_database_fobs_code          2019509