#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/50/1545015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1545015
loop_
_publ_author_name
'Tominaga, Takumi'
'Mochida, Tomoyuki'
_publ_section_title
;
 trans-Diaquabis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-κ²O,O')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
'trans-Diaquabis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato-κO²,κO⁴)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 et al.,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_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
;
(SADABS; 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/[σ²(Fo²)+(0.0286P)²+0.6401P] where P=(Fo²+2Fc²)/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 > 2σ(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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.79557(17) 0.8251(3) 0.70389(15) 0.0275(4) Uani d 1
C C2 0.73400(16) 0.6744(3) 0.62063(14) 0.0215(4) Uani d 1
C C3 0.80755(17) 0.5324(3) 0.59026(16) 0.0259(4) Uani d 1
H H3 0.8933 0.5359 0.6201 0.031 Uiso calc 1
C C4 0.76128(16) 0.3842(3) 0.51766(14) 0.0224(4) Uani d 1
C C5 0.85596(17) 0.2501(3) 0.48259(16) 0.0280(4) Uani d 1
Co Co1 0.5 0.5 0.5 0.01650(11) Uani d 1
F F1 0.77683(13) 0.7802(2) 0.80271(10) 0.0447(3) Uani d 1
F F2 0.91612(11) 0.8405(2) 0.71227(11) 0.0430(3) Uani d 1
F F3 0.74684(13) 0.99850(17) 0.67922(12) 0.0421(3) Uani d 1
F F4 0.88486(14) 0.3160(2) 0.39182(12) 0.0557(4) Uani d 1
F F5 0.95906(12) 0.2319(2) 0.55607(13) 0.0543(4) Uani d 1
F F6 0.81060(12) 0.0745(2) 0.46112(13) 0.0465(4) Uani d 1
H H1 0.508(2) 0.769(4) 0.362(2) 0.038(7) Uiso d 1
H H2 0.484(3) 0.612(5) 0.304(2) 0.047(8) Uiso d 1
H H4 0.481(3) 0.085(4) 0.366(2) 0.042(7) Uiso d 1
H H5 0.601(3) 0.087(5) 0.388(2) 0.051(8) Uiso d 1
O O1 0.61928(11) 0.69704(18) 0.59076(10) 0.0219(3) Uani d 1
O O2 0.65242(11) 0.34813(19) 0.47266(10) 0.0234(3) Uani d 1
O O3 0.49099(16) 0.6521(2) 0.36142(12) 0.0318(3) Uani d 1
O O4 0.53489(14) 0.02958(19) 0.35107(11) 0.0238(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F2 C1 F3 . . 107.40(17)
F2 C1 F1 . . 107.40(16)
F3 C1 F1 . . 106.94(16)
F2 C1 C2 . . 114.03(16)
F3 C1 C2 . . 111.18(16)
F1 C1 C2 . . 109.57(16)
O1 C2 C3 . . 128.77(17)
O1 C2 C1 . . 113.18(16)
C3 C2 C1 . . 118.03(16)
C2 C3 C4 . . 123.17(17)
C2 C3 H3 . . 118.4
C4 C3 H3 . . 118.4
O2 C4 C3 . . 129.04(17)
O2 C4 C5 . . 113.93(16)
C3 C4 C5 . . 116.96(16)
F5 C5 F4 . . 107.42(18)
F5 C5 F6 . . 106.87(17)
F4 C5 F6 . . 107.21(17)
F5 C5 C4 . . 113.96(17)
F4 C5 C4 . . 109.78(17)
F6 C5 C4 . . 111.30(16)
O3 Co1 O3 3_666 . 180.0
O3 Co1 O1 3_666 . 88.09(7)
O3 Co1 O1 . . 91.91(7)
O3 Co1 O1 3_666 3_666 91.91(7)
O3 Co1 O1 . 3_666 88.09(7)
O1 Co1 O1 . 3_666 180.00(5)
O3 Co1 O2 3_666 . 88.89(6)
O3 Co1 O2 . . 91.11(6)
O1 Co1 O2 . . 88.74(6)
O1 Co1 O2 3_666 . 91.26(6)
O3 Co1 O2 3_666 3_666 91.11(6)
O3 Co1 O2 . 3_666 88.89(6)
O1 Co1 O2 . 3_666 91.26(6)
O1 Co1 O2 3_666 3_666 88.74(6)
O2 Co1 O2 . 3_666 180.00(7)
C2 O1 Co1 . . 124.71(12)
C4 O2 Co1 . . 124.59(12)
Co1 O3 H1 . . 122.6(18)
Co1 O3 H2 . . 127.(2)
H1 O3 H2 . . 110.(3)
H4 O4 H5 . . 105.(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 F2 . 1.329(2)
C1 F3 . 1.336(3)
C1 F1 . 1.337(2)
C1 C2 . 1.538(3)
C2 O1 . 1.263(2)
C2 C3 . 1.389(3)
C3 C4 . 1.402(3)
C3 H3 . 0.95
C4 O2 . 1.250(2)
C4 C5 . 1.542(3)
C5 F5 . 1.318(2)
C5 F4 . 1.330(3)
C5 F6 . 1.331(3)
Co1 O3 3_666 2.0215(17)
Co1 O3 . 2.0215(17)
Co1 O1 . 2.0766(14)
Co1 O1 3_666 2.0766(14)
Co1 O2 . 2.0904(15)
Co1 O2 3_666 2.0904(15)
O3 H1 . 0.84(3)
O3 H2 . 0.76(3)
O4 H4 . 0.77(3)
O4 H5 . 0.88(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H5 O2 . 0.88(3) 2.13(3) 2.853(2) 140.(3) y
O4 H5 F6 . 0.88(3) 2.32(3) 3.105(3) 148.(3) y
O4 H4 O1 3_666 0.77(3) 2.03(3) 2.766(2) 160.(3) y
O4 H4 F3 3_666 0.77(3) 2.55(3) 3.086(3) 129.(3) y
O3 H2 O4 2_655 0.76(3) 2.00(3) 2.756(3) 175.(3) y
O3 H1 O4 1_565 0.84(3) 1.85(3) 2.687(3) 175.(3) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302677
