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_4337986
_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_absolute_configuration unk
_chemical_formula_moiety         'C65 H97 F N2 O19 P4 S3 Zn4'
_chemical_formula_sum            'C65 H97 F N2 O19 P4 S3 Zn4'
_chemical_formula_weight         1710.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_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                   15.0299(4)
_cell_length_b                   21.7036(7)
_cell_length_c                   24.4704(6)
_cell_measurement_reflns_used    13969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8004
_cell_measurement_theta_min      3.3073
_cell_volume                     7982.3(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega(w)-q 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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         14011
_refine_ls_number_restraints     1277
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                7955
_reflns_number_total             14011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500193n_si_002.cif
_cod_data_source_block           3_shelxl
_cod_depositor_comments
'Adding full bibliography for 4337986--4337988.cif.'
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               4337986