Fluoride Ion Sensing and Caging by a Preformed Molecular D4R Zinc Phosphate Heterocubane.
Kalita, Alok Ch; Murugavel, Ramaswamy; Inorganic chemistry 53 (2014) 3345–; doi:10.1021/ic500193n

data_4337988
_publ_section_title
;
 Fluoride Ion Sensing and Caging by a Preformed Molecular D4R Zinc
 Phosphate Heterocubane.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3345
_journal_paper_doi               10.1021/ic500193n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C72 H98 B F5 N4 O18 P4 Zn4'
_chemical_formula_sum            'C72 H98 B F5 N4 O18 P4 Zn4'
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_chemical_name_systematic
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 ?
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_cell_angle_beta                 97.306(10)
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_cell_formula_units_Z            4
_cell_length_a                   21.1180(16)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled May 29 2009,17:40:42)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.4171
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.3549
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_number            58910
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    1.085
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_exptl_absorpt_correction_T_min  0.70716
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd.,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.37
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_platon_squeeze_details
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_refine_diff_density_max         0.943
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_refine_ls_number_parameters     942
_refine_ls_number_reflns         16193
_refine_ls_number_restraints     1554
_refine_ls_restrained_S_all      0.682
_refine_ls_R_factor_all          0.1579
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_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^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4911
_reflns_number_total             16193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500193n_si_002.cif
_cod_data_source_block           5_shelxl
_cod_depositor_comments
'Adding full bibliography for 4337986--4337988.cif.'
_cod_original_cell_volume        9913.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337988