Bis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(2,5,8,11,14,17-hexaoxaoctadecane)barium
Motevalli, M.; O'Brien, P.; Watson, I. M.; Acta Crystallographica Section C 52 (1996) 3028–3030; doi:10.1107/S0108270196011122

data_2005749
_publ_contact_author
;
      Majid Motevalli
      Dept. of Chemistry
      Queen Mary & Westfield College
      Mile End Road
      London E1 4NS UK
;
_publ_section_title
Bis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(2,5,8,11,14,17-hexaoxaoctadecane)barium
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3028
_journal_page_last               3030
_journal_paper_doi               10.1107/S0108270196011122
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical
;
C22 H28 Ba F12 O10
;
_chemical_formula_iupac          '[Ba (C5 H O2 F6)2 (C12 H26 O6)]'
_chemical_formula_moiety
;
Ba(C5 H O2 F6)2(C12 H26 O6)
;
_chemical_formula_structural
;
Ba(C F3 C O C H C O C F3)2(C H3(O C H2 C H2)5O C H3)
;
_chemical_formula_sum            'C22 H28 Ba F12 O10'
_chemical_formula_weight         817.78
_chemical_melting_point          419.5(5)
_chemical_name_common
;
Bis(hexafluoroacetylacetonato)barium^.^(pentaglyme)
;
_chemical_name_systematic
;
Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)barium^.^(2,5,8,11,14,17-
hexaoxaoctadecane)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.074(4)
_cell_length_b                   14.331(3)
_cell_length_c                   23.334(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      12.5
_cell_volume                     6427(3)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'local program CAD-4 (Davis, 1975)'
_computing_molecular_graphics    'ORTEX (McArdle, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0078
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5954
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    'H atoms riding with SHELXL default geometry'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         -0.097
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^+20.3146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1108
_refine_ls_wR_factor_obs         0.1060
_reflns_number_observed          4890
_reflns_number_total             5644
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1089.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '419-420 K' was changed to '419.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0614P)^2^+20.3146P] 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^)+(0.0614P)^2^+20.3146P] 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        6427(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005749