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_7236514
_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_moiety
'C42 H30 Cd2 N14 O10, C7.5 H17.5 N2.5 O2.5, H2 O'
_chemical_formula_sum            'C49.5 H49.5 Cd2 N16.5 O13.5'
_chemical_formula_weight         1316.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                93.398(11)
_cell_angle_beta                 110.063(9)
_cell_angle_gamma                90.003(10)
_cell_formula_units_Z            2
_cell_length_a                   13.572(5)
_cell_length_b                   14.157(5)
_cell_length_c                   19.505(8)
_cell_measurement_reflns_used    4871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8579
_cell_measurement_theta_min      2.5760
_cell_volume                     3513(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1099
_diffrn_reflns_av_unetI/netI     0.1858
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20724
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.725
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12316
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1021
_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^)+(0.1059P)^2^+15.6877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7436
_reflns_number_total             12316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08165k2.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C49.50 H49.50 Cd2 N16.50 O13.50'
_cod_database_code               7236514
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              58855
_shelx_fab_checksum              35895