Three resorcin[4]arene-based complexes with Cu(ii)-exchange characteristics and fluorescence sensing of polyoxometalates in aqueous solutions
Jiang, Wei; Zhang, Hang; Yang, Jin; Liu, Ying-Ying; Liu, Hai-Yan; Ma, Jian-Fang; CrystEngComm 16 (2014) 9638–; doi:10.1039/C4CE01376J

data_7218038
_publ_section_title
;
 Three resorcin[4]arene-based complexes with Cu(ii)-exchange
 characteristics and fluorescence sensing of polyoxometalates in aqueous
 solutions
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              9638
_journal_paper_doi               10.1039/C4CE01376J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C96 H96 O36 Zn4'
_chemical_formula_sum            'C96 H96 O36 Zn4'
_chemical_formula_weight         2087.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6923(7)
_cell_length_b                   15.6746(7)
_cell_length_c                   42.5940(11)
_cell_measurement_reflns_used    13124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8267
_cell_measurement_theta_min      3.4982
_cell_volume                     11812.2(8)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            48518
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         15528
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1894P)^2^+10.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2953
_reflns_number_gt                10762
_reflns_number_total             15528
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01376j2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
'Adding full bibliography for 7218037--7218039.cif.'
_cod_database_code               7218038