Bis[μ-pentane-2,4-dionato(1{-})]bis{aqua[1,1,1,5,5,5-hexafluoropentane-2,4-dionato(1{-})]cobalt(II)}
Hunter, Gerald O.; Zeller, Matthias; Leskiw, Brian D.; Acta Crystallographica Section E 65 (2009) m1476–; doi:10.1107/S1600536809044389

data_2223922
_publ_section_title
Bis[\m-pentane-2,4-dionato(1{-})]bis{aqua[1,1,1,5,5,5-hexafluoropentane-2,4-dionato(1{-})]cobalt(II)}
_journal_coeditor_code           LX2118
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1476
_journal_paper_doi               10.1107/S1600536809044389
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co2 (C5 H F6 O2)2 (C5 H7 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H20 Co2 F12 O10'
_chemical_formula_sum            'C20 H20 Co2 F12 O10'
_chemical_formula_weight         766.22
_chemical_name_systematic
;
Bis[\m-pentane-2,4-dionato(1-)]bis{aqua[1,1,1,5,5,5-hexafluoropentane-
2,4-dionato(1-)]cobalt(II)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.865(6)
_cell_angle_beta                 92.792(6)
_cell_angle_gamma                93.622(6)
_cell_formula_units_Z            1
_cell_length_a                   7.563(3)
_cell_length_b                   9.541(4)
_cell_length_c                   9.716(4)
_cell_measurement_reflns_used    1148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.70
_cell_volume                     696.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6687
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                1937
_reflns_number_total             3378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2118.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        696.2(5)
_cod_database_code               2223922
_cod_database_fobs_code          2223922