Construction and photoluminescence properties of a three-dimensional Zn^II^ coordination network based on naphthalene-1,4-dicarboxylic acid and 1,6-bis(pyridin-3-yl)-1,3,5-hexatriene
Zhou, Qian-Kun; Wang, Lin; Xu, Yun; Li, Ni-Ya; Acta Crystallographica Section C 74 (2018) 1053–1057; doi:10.1107/S2053229618012068

data_2021214
_publ_section_title
;
 Construction and photoluminescence properties of a three-dimensional
 Zn^II^ coordination network based on naphthalene-1,4-dicarboxylic acid
 and 1,6-bis(pyridin-3-yl)-1,3,5-hexatriene
;
_journal_coeditor_code           YP3161
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1053
_journal_page_last               1057
_journal_paper_doi               10.1107/S2053229618012068
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn (C12 H6 O4) (C16 H14 N2)]'
_chemical_formula_moiety         'C28 H20 N2 O4 Zn'
_chemical_formula_sum            'C28 H20 N2 O4 Zn'
_chemical_formula_weight         513.85
_chemical_name_systematic
Poly[[\m~2~-1,6-bis(pyridin-3-yl)-1,3,5-hexatriene-\k^2^<i>N</i>:<i>N</i>'](\m~3~-naphthalene-1,4-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)zinc(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.79(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.160(2)
_cell_length_b                   12.917(3)
_cell_length_c                   18.551(6)
_cell_measurement_reflns_used    29654
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.558
_cell_measurement_theta_min      2.833
_cell_volume                     2320.8(11)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.833
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0319P)^2^+3.7690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                3194
_reflns_number_total             5295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3161sup1.cif
_cod_data_source_block           I
_cod_database_code               2021214
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.810
_shelx_hkl_checksum              44822
_shelx_res_checksum              96695
_cod_database_fobs_code 2021214