Sorption and sensing properties of coordination polymers with mixed 1,3,5-tri(1-imidazolyl)benzene and 2,6-naphthalenedicarboxylate ligands
Deng, Ye; Yao, Zhao-Yu; Wang, Peng; Zhao, Yue; Kang, Yan-Shang; Azam, Mohammad; Al-Resayes, Saud I.; Sun, Wei-Yin; RSC Advances 7 (2017) 44639–; doi:10.1039/C7RA08165K

data_7236515
_publ_section_title
;
 Sorption and sensing properties of coordination polymers with mixed
 1,3,5-tri(1-imidazolyl)benzene and 2,6-naphthalenedicarboxylate ligands
;
_journal_issue                   71
_journal_name_full               'RSC Advances'
_journal_page_first              44639
_journal_paper_doi               10.1039/C7RA08165K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C22 H14 N4 O4 Zn'
_chemical_formula_weight         463.74
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-09 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.1253(9)
_cell_length_b                   19.1253(9)
_cell_length_c                   8.5716(8)
_cell_measurement_reflns_used    4126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.46
_cell_volume                     2715.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0344
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0479P)^2^+2.1932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2814
_reflns_number_total             3463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08165k2.cif
_cod_data_source_block           5
_cod_original_cell_volume        2715.2(4)
_cod_database_code               7236515
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              51873