Structural variability, unusual thermochromic luminescence and nitrobenzene sensing properties of five Zn(ii) coordination polymers assembled from a terphenyl-hexacarboxylate ligand
Wan, Xiu-Yan; Jiang, Fei-Long; Chen, Lian; Pan, Jie; Zhou, Kang; Su, Kong-Zhao; Pang, Jian-Dong; Lyu, Guang-Xun; Hong, Mao-Chun; CrystEngComm 17 (2015) 3829–; doi:10.1039/C5CE00420A

data_7220328
_publ_section_title
;
 Structural variability, unusual thermochromic luminescence and
 nitrobenzene sensing properties of five Zn(ii) coordination polymers
 assembled from a terphenyl-hexacarboxylate ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3829
_journal_paper_doi               10.1039/C5CE00420A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C40 H45 N2 O18 Zn4'
_chemical_formula_weight         1103.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-25 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.754(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0549(3)
_cell_length_b                   15.3986(3)
_cell_length_c                   23.0104(5)
_cell_measurement_reflns_used    10443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9390
_cell_measurement_theta_min      3.9290
_cell_volume                     5893.9(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24595
_diffrn_reflns_theta_full        73.35
_diffrn_reflns_theta_max         73.35
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         2.838
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         11447
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1689P)^2^+12.2614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                9311
_reflns_number_total             11447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00420a2.cif
_cod_data_source_block           c:5
_cod_depositor_comments
'Adding full bibliography for 7220324--7220328.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7220328