(1,1,1,5,5,5-Hexafluoro-2,4-pentanedionato-<i>O</i>,<i>O</i>')(1,4,7,10,13-pentaoxapentadecane-κ^5^<i>O</i>)sodium
Farrugia, Louis J.; Watson, Ian M.; Acta Crystallographica Section C 55 (1999) 326–328; doi:10.1107/S0108270198013031

data_2008256
_publ_section_title
(1,1,1,5,5,5-Hexafluoro-2,4-pentanedionato-<i>O</i>,<i>O</i>')(1,4,7,10,13-pentaoxapentadecane-\k^5^<i>O</i>)sodium
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              326
_journal_page_last               328
_journal_paper_doi               10.1107/S0108270198013031
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Na (C5 H F6 O2) (C10 H20 O5)]'
_chemical_formula_moiety         'C15 H21 F6 NA O7'
_chemical_formula_sum            'C15 H21 F6 Na O7'
_chemical_formula_weight         450.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.657(4)
_cell_angle_beta                 73.646(7)
_cell_angle_gamma                82.804(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7931(5)
_cell_length_b                   9.2891(4)
_cell_length_c                   13.2423(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      18.1
_cell_volume                     1029.21(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX  (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius Turbo-CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4868
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.198
_refine_ls_extinction_coef       0.038(5)
_refine_ls_extinction_method     SHELXL97-2
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.3711P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.175
_reflns_number_gt                2771
_reflns_number_total             4034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1004.cif
_cod_data_source_block           imw1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.3711P] 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^)+(0.0814P)^2^+0.3711P] 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        1029.21(10)
_cod_database_code               2008256
_cod_database_fobs_code          2008256