Synthesis, structure and selective luminescence sensing for iron(III) ions of a three-dimensional zinc(II) (4,6)-connected coordination network
Su, Feng; Zhou, Cheng-Yong; Wu, Lin-Tao; Wu, Xi; Han, Chun; Wang, Zhi-Jun; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619000767

data_2021447
_publ_section_title
;
 Synthesis, structure and selective luminescence sensing for iron(III)
 ions of a three-dimensional zinc(II) (4,6)-connected coordination network
;
_journal_coeditor_code           SK3720
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619000767
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn2 (C16 H6 O8) (C10 H8 N2) (H2 O1)2]'
_chemical_formula_moiety         'C26 H18 N2 O10 Zn2'
_chemical_formula_sum            'C26 H18 N2 O10 Zn2'
_chemical_formula_weight         649.16
_chemical_name_systematic
Poly[aqua(\m~6~-biphenyl-3,3',5,5'-tetracarboxylato)(\m~2~-4,4'-bipyridine)dizinc(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                73.953(2)
_cell_angle_beta                 76.973(2)
_cell_angle_gamma                71.1840(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7926(5)
_cell_length_b                   8.2969(5)
_cell_length_c                   9.7964(9)
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.66
_cell_volume                     569.67(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008),
DIAMOND (Brandenburg, 2005) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.4864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                2226
_reflns_number_total             2827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3720sup1.cif
_cod_data_source_block           I
_cod_database_code               2021447
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.561
_shelx_hkl_checksum              61942
_shelx_res_checksum              2866
_cod_database_fobs_code 2021447