Lariat ethers with fluoroaryl side-arms: a study of CF⋯metal cation interaction in the complexes of N-(o-fluoroaryl)azacrown ethers
Sazonov, Petr K.; Minacheva, Lidiya Kh.; Churakov, Andrei V.; Sergienko, Vladimir S.; Artamkina, Galina A.; Oprunenko, Yuri F.; Beletskaya, Irina P.; Dalton Transactions  (2009) 843–850; doi:10.1039/b807199c

data_7000398
_publ_section_title
;
 Lariat ethers with fluoroaryl side-arms: a study of CF&#x22EF;metal
 cation interaction in the complexes of N-(o-fluoroaryl)azacrown ethers
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              843
_journal_page_last               850
_journal_paper_doi               10.1039/b807199c
_journal_year                    2009
_chemical_formula_moiety         'C24 H32 Ba Cl2 F2 N2 O12'
_chemical_formula_sum            'C24 H32 Ba Cl2 F2 N2 O12'
_chemical_formula_weight         786.76
_chemical_name_common
;(N,N'-bis(o-fluorophenyl)diaza-18-crown-6)diperchlorato
barium(ii)
;
_chemical_name_systematic
;
{N,N'-bis(o-fluorophenyl)diaza-18-crown-6}diperchlorato barium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.178(3)
_cell_length_b                   12.054(3)
_cell_length_c                   15.072(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1467.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius Cad-4'
_diffrn_measurement_method       w/
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.2190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6568
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.17
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  7200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL (Bruker, 2001)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.2164
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0332P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                1642
_reflns_number_total             4269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807199c.txt
_cod_data_source_block           ba5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7000398