Assembly of two novel coordination polymers by selecting ditopic or chelating auxiliary ligands with naphthalene-2,6-dicarboxylic acid: synthesis, structure and luminescence sensing
Zuo, Yuxiang; Yang, Jie; Chen, Cheng; Xue, Yun-Shan; Zhang, Jun; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620015260

data_2022275
_publ_section_title
;
 Assembly of two novel coordination polymers by selecting ditopic or
 chelating auxiliary ligands with naphthalene-2,6-dicarboxylic acid:
 synthesis, structure and luminescence sensing
;
_journal_coeditor_code           QF3043
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620015260
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C12 H6 O4) (C10 H9 N3)], 0.5H2 O'
_chemical_formula_moiety         'C22 H15 N3 O4 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C22 H16 N3 O4.5 Zn'
_chemical_formula_weight         459.75
_chemical_name_systematic
'Poly[[[\m-bis(pyridin-4-yl)amine-\k^2^<i>N</i>:<i>N</i>'](\m-naphthalene-2,6-dicarboxylato-\k^2^<i>O</i>^2^:<i>O</i>^6^)zinc(II)] 0.5-hydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.732(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0556(10)
_cell_length_b                   9.5218(9)
_cell_length_c                   18.2923(17)
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.93
_cell_volume                     1891.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
<i>DIAMOND</i> (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39472
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         2.845
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.3393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                3020
_reflns_number_total             3350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3043sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H16 N3 O4.50 Zn'
_cod_database_code               2022275
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.878
_cod_database_fobs_code 2022275