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_7220326
_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            'C17 H20 N2 O8.5 Zn'
_chemical_formula_weight         453.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.965(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3439(3)
_cell_length_b                   8.80900(10)
_cell_length_c                   23.4388(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3705.22(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7437
_diffrn_reflns_theta_full        76.46
_diffrn_reflns_theta_max         76.46
_diffrn_reflns_theta_min         3.86
_diffrn_standards_number         7642
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  0.6665
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+29.8306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                3594
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00420a2.cif
_cod_data_source_block           c:3
_cod_depositor_comments
'Adding full bibliography for 7220324--7220328.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C17 H20 N2 O8.50 Zn'
_cod_database_code               7220326