A Self-Assembled Fluoride-Water Cyclic Cluster of [F(H2O)]44- in a Molecular Box
Md. Alamgir Hossain; Musabbir A. Saeed; Avijit Pramanik; Bryan M. Wong; Syed A. Haque; Douglas R. Powell; Journal of the American Chemical Society 134 (2012) 11892–11895; doi:10.1021/ja3043855

data_4118341
_publ_contact_author_address
;Department of Chemistry and Biochemistry 
Jackson State University
Jackson, MS 39212
USA
;
_publ_contact_author_email       alamgir@chem.jsums.edu
_publ_contact_author_fax         6019793674
_publ_contact_author_name        'Dr. Md. Alamgir Hossain'
_publ_contact_author_phone       6019793748
_publ_section_title
;
 A Self-Assembled Fluoride-Water Cyclic Cluster of [F(H2O)]44- in a
 Molecular Box
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11892
_journal_page_last               11895
_journal_paper_doi               10.1021/ja3043855
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C26 H52 N6 S2, 2(F6 Si), 10(H2 O), 2(F)'
_chemical_formula_sum            'C26 H72 F14 N6 O10 S2 Si2'
_chemical_formula_weight         1015.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.443(4)
_cell_angle_beta                 88.215(4)
_cell_angle_gamma                71.224(5)
_cell_formula_units_Z            2
_cell_length_a                   12.419(2)
_cell_length_b                   13.116(2)
_cell_length_c                   15.871(3)
_cell_measurement_reflns_used    5649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.65
_cell_volume                     2229.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36190
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' '
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+3.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                6231
_reflns_number_total             8772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja3043855_si_002.cif
_cod_data_source_block           11106
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2229.4(6)
_cod_database_code               4118341