The Coordination Chemistry of Fluorocarbons: Difluoro-m-cyclophane-Based Fluorocryptands and Their Group I and II Metal Ion Complexes
Herbert Plenio; Jörg Hermann; Ralph Diodone; Inorganic Chemistry 36 (1997) 5722–5729; doi:10.1021/ic9708069

data_4323708
_publ_contact_author
;
  Herbert Plenio
  Inst. Anorg. Chemie, Univ. Freiburg
  Albertstr.21, 79104 Freiburg, Germany
;
_publ_contact_author_fax         '049 761 203 5987'
_publ_contact_author_phone       '049 761 203 6129'
_publ_section_title
;
 The Coordination Chemistry of Fluorocarbons: Difluoro-m-cyclophane-Based
 Fluorocryptands and Their Group I and II Metal Ion Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5722
_journal_page_last               5729
_journal_paper_doi               10.1021/ic9708069
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C25 H30 F5 N2 Na O6 S'
_chemical_formula_weight         604.56
_chemical_name_systematic
; 
 F-[3.1.1]-cryptand x NaCF3SO3 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.439(2)
_cell_length_b                   20.388(4)
_cell_length_c                   28.308(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5448(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5335
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.212
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.103
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_obs          0.0845
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1390P)^2^+8.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3055
_refine_ls_wR_factor_obs         0.2428
_reflns_number_observed          3547
_reflns_number_total             5335
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9708069_1.cif
_cod_data_source_block           jh1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1390P)^2^+8.3000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1390P)^2^+8.3000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5447.7(20)
_cod_database_code               4323708