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_7218037
_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         'C102 H131 N2 O47.5 Cd3'
_chemical_formula_sum            'C102 H131 Cd3 N2 O47.5'
_chemical_formula_weight         2482.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_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                   22.9973(4)
_cell_length_b                   22.9973(4)
_cell_length_c                   22.5955(7)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2713
_cell_measurement_theta_min      2.7952
_cell_volume                     11950.2(5)
_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 0.978
_diffrn_measured_fraction_theta_max 0.894
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.64(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         14377
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.3376
_reflns_number_gt                7089
_reflns_number_total             14377
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01376j2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7218037--7218039.cif.'
_cod_original_formula_sum        'C102 H131 Cd3 N2 O47.50'
_cod_database_code               7218037