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_4323710
_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            'C24 H31 Cl F N2 Na O7'
_chemical_formula_weight         536.95
_chemical_name_systematic
; 
  HF-[3.1.1]-cryptand x NaCF3SO3
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.796(2)
_cell_length_b                   14.508(3)
_cell_length_c                   10.097(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1280.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2754
_diffrn_reflns_theta_full        22.58
_diffrn_reflns_theta_max         22.58
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1397P)^2^+1.8400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                2564
_reflns_number_total             2605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9708069_3.cif
_cod_data_source_block           jh4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1397P)^2^+1.8400P] 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^)+(0.1397P)^2^+1.8400P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323710