Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties
Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo; Acta Crystallographica Section C 72 (2016) 99–104; doi:10.1107/S2053229615023967

data_2020398
_publ_section_title
;
 Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible
 multicarboxylate ligand and nitrogen-containing auxiliary ligands through
 a mixed-ligand synthetic strategy: syntheses, structures and fluorescence
 properties
;
_journal_coeditor_code           LF3022
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              99
_journal_page_last               104
_journal_paper_doi               10.1107/S2053229615023967
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Zn2 (C22 H10 O10) (C10 H8 N2)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C42 H30 N4 O12 Zn2, 2H2 O'
_chemical_formula_sum            'C42 H34 N4 O14 Zn2'
_chemical_formula_weight         949.48
_chemical_name_systematic
'Poly[[diaqua[\m~4~-4,4'-(1,4-phenylenedioxy)bis(benzene-1,2-dicarboxylato)]bis(2,2'-bipyridine)dizinc(II)] 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                92.365(4)
_cell_angle_beta                 94.032(4)
_cell_angle_gamma                103.509(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5585(5)
_cell_length_b                   10.0434(4)
_cell_length_c                   10.6027(5)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.734
_cell_measurement_theta_min      1.929
_cell_volume                     985.50(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova Eos CCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71065
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6965
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.7379
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0558P)^2^+1.1217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                3170
_reflns_number_total             3596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3022sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2020398--2020399.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2020398
_cod_database_fobs_code          2020398