<i>trans</i>-Diaquabis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')cobalt(II) dihydrate
Tominaga, Takumi; Mochida, Tomoyuki; IUCrData 2 (2017) x170002–; doi:10.1107/S2414314617000025

data_1545015
_publ_section_title
;
 <i>trans</i>-Diaquabis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)
 dihydrate
;
_journal_coeditor_code           WM4036
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170002
_journal_paper_doi               10.1107/S2414314617000025
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Co (C5 H F6 O2)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C10 H6 Co F12 O6, 2(H2 O)'
_chemical_formula_sum            'C10 H10 Co F12 O8'
_chemical_formula_weight         545.11
_chemical_name_systematic
'<i>trans</i>-Diaquabis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato-\k<i>O</i>^2^,\k<i>O</i>^4^)cobalt(II) dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 102.221(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.139(7)
_cell_length_b                   6.979(4)
_cell_length_c                   12.546(8)
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.7149
_cell_measurement_theta_min      3.3230
_cell_volume                     953.2(10)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ORTEP for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi an_diffrn_radiation_type  '
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4980
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1897
_reflns_number_total             2085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4036sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1545015.cif.'
_cod_database_code               1545015
_cod_database_fobs_code          1545015
_shelx_hkl_checksum              48175
_shelx_res_checksum              3132