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_4337987
_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 F I N4 O18 P4 Zn4'
_chemical_formula_sum            'C72 H98 F I N4 O18 P4 Zn4'
_chemical_formula_weight         1838.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.689(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.48(2)
_cell_length_b                   15.268(17)
_cell_length_c                   31.93(4)
_cell_measurement_reflns_used    11833
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.8
_cell_volume                     10378(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         17925
_refine_ls_number_restraints     1614
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1318
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3408
_refine_ls_wR_factor_ref         0.3713
_reflns_number_gt                10002
_reflns_number_total             17925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500193n_si_002.cif
_cod_data_source_block           4_shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4337986--4337988.cif.
;
_cod_original_cell_volume        10378(20)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337987