#------------------------------------------------------------------------------
#$Date: 2017-02-04 04:16:10 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242033
loop_
_publ_author_name
'Fischer, Andrei I.'
'Gurzhiy, Vladislav V.'
'Aleksandrova, Julia V.'
'Pakina, Maria I.'
_publ_section_title
;
 Crystal structure of a CoII coordination polymer:
 catena-poly[[μ-aqua-bis(μ-2-methylpropanoato)-κ²O:O';κ²O:O-cobalt(II)]
 monohydrate]
;
_journal_coeditor_code           ZS2371
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              318
_journal_page_last               321
_journal_paper_doi               10.1107/S2056989017001360
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (C4 H7 O2)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C8 H16 Co O5, H2 O'
_chemical_formula_sum            'C8 H18 Co O6'
_chemical_formula_weight         269.15
_chemical_name_common            'cobalt(II) isobutyrate dihydrate'
_chemical_name_systematic
'catena-Poly[[μ-aqua-bis(μ-2-methylpropanoato)-κ²O:O';κ²O:O-cobalt(II)] monohydrate]'
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.540(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9999(4)
_cell_length_b                   6.3815(2)
_cell_length_c                   16.1374(6)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.60
_cell_measurement_theta_min      3.46
_cell_volume                     1164.59(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25308
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.997
_diffrn_reflns_theta_min         3.462
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.4166
_exptl_absorpt_correction_T_min  0.3040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                4459
_reflns_number_total             5082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zs2371sup1.cif
_cod_data_source_block           I
_cod_database_code               2242033
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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
Co Co1 0.49462(2) 0.68360(2) 0.24090(2) 0.00839(4) Uani d 1
O O1A 0.66165(5) 0.60756(10) 0.24434(4) 0.01230(11) Uani d 1
O O2A 0.67317(6) 0.26293(11) 0.27311(4) 0.01275(11) Uani d 1
O O1B 0.43294(5) 0.41595(10) 0.16212(4) 0.01065(11) Uani d 1
O O2B 0.34759(6) 0.20179(10) 0.05000(4) 0.01437(12) Uani d 1
O O1W 0.49903(6) 0.45171(10) 0.34088(4) 0.01116(11) Uani d 1
H H1W1 0.4417(17) 0.463(3) 0.3540(16) 0.017 Uiso d 1
H H1W2 0.5573(18) 0.505(3) 0.3843(15) 0.017 Uiso d 1
O O2W 0.29615(6) 0.39794(11) 0.37156(4) 0.01612(12) Uani d 1
H H2W1 0.2869(13) 0.290(2) 0.3380(10) 0.024 Uiso d 1
H H2W2 0.3027(13) 0.344(2) 0.4235(8) 0.024 Uiso d 1
C C1A 0.71817(7) 0.43527(13) 0.26448(5) 0.01045(14) Uani d 1
C C2A 0.85034(8) 0.44468(14) 0.28101(6) 0.01530(15) Uani d 1
H H2A 0.8621 0.5188 0.2314 0.018 Uiso calc 1
C C3A 0.90702(9) 0.2299(2) 0.28691(9) 0.0292(2) Uani d 1
H H3A1 0.9021 0.1576 0.3377 0.044 Uiso calc 1
H H3A2 0.9885 0.2457 0.2917 0.044 Uiso calc 1
H H3A3 0.8663 0.1508 0.2350 0.044 Uiso calc 1
C C4A 0.90875(11) 0.5731(2) 0.36327(11) 0.0409(4) Uani d 1
H H4A1 0.8738 0.7102 0.3563 0.061 Uiso calc 1
H H4A2 0.9918 0.5855 0.3726 0.061 Uiso calc 1
H H4A3 0.8976 0.5050 0.4130 0.061 Uiso calc 1
C C1B 0.36124(7) 0.38036(14) 0.08390(5) 0.01115(14) Uani d 1
C C2B 0.29432(9) 0.56464(14) 0.03069(6) 0.01593(16) Uani d 1
H H2B 0.2944 0.6787 0.0714 0.019 Uiso calc 1
C C3B 0.16552(9) 0.50628(19) -0.02026(7) 0.0238(2) Uani d 1
H H3B1 0.1637 0.3970 -0.0616 0.036 Uiso calc 1
H H3B2 0.1245 0.6271 -0.0512 0.036 Uiso calc 1
H H3B3 0.1278 0.4583 0.0201 0.036 Uiso calc 1
C C4B 0.35856(10) 0.64054(17) -0.03141(6) 0.02213(19) Uani d 1
H H4B1 0.4358 0.6907 0.0025 0.033 Uiso calc 1
H H4B2 0.3142 0.7519 -0.0676 0.033 Uiso calc 1
H H4B3 0.3660 0.5265 -0.0680 0.033 Uiso calc 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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.075
-1 0 0 0.075
0 1 0 0.175
0 -1 0 0.175
0 0 1 0.050
0 0 -1 0.050
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
_geom_angle_publ_flag
O1A Co1 O1B . . 88.13(3) y
O1A Co1 O1B . 2_655 89.41(3) y
O1A Co1 O1W . . 92.18(3) y
O1A Co1 O1W . 2_655 88.29(3) y
O2A Co1 O1A 2_655 . 175.30(3) y
O2A Co1 O1B 2_655 . 89.99(3) y
O2A Co1 O1B 2_655 2_655 93.14(3) y
O2A Co1 O1W 2_655 . 91.70(3) y
O2A Co1 O1W 2_655 2_655 88.33(3) y
O1B Co1 O1B . 2_655 170.29(2) y
O1B Co1 O1W . . 79.22(2) y
O1B Co1 O1W 2_655 . 91.49(2) y
O1B Co1 O1W . 2_655 110.31(2) y
O1B Co1 O1W 2_655 2_655 78.99(2) y
O1W Co1 O1W . 2_655 170.46(2) y
C1A O1A Co1 . . 130.11(6) ?
C1A O2A Co1 . 2_645 131.28(6) ?
Co1 O1B Co1 . 2_645 98.44(2) ?
C1B O1B Co1 . . 135.89(6) ?
C1B O1B Co1 . 2_645 125.09(6) ?
Co1 O1W Co1 . 2_645 94.70(2) ?
Co1 O1W H1W1 . . 109.1(16) ?
Co1 O1W H1W1 2_645 . 116.6(14) ?
Co1 O1W H1W2 . . 98.2(15) ?
Co1 O1W H1W2 2_645 . 127.6(14) ?
H1W1 O1W H1W2 . . 106(2) ?
H2W1 O2W H2W2 . . 103.8(14) ?
O2A C1A O1A . . 124.94(8) ?
O2A C1A C2A . . 118.59(7) ?
O1A C1A C2A . . 116.46(7) ?
C1A C2A H2A . . 107.6 ?
C3A C2A C1A . . 113.25(8) ?
C3A C2A H2A . . 107.6 ?
C4A C2A C1A . . 108.94(8) ?
C4A C2A H2A . . 107.6 ?
C4A C2A C3A . . 111.50(9) ?
C2A C3A H3A1 . . 109.5 ?
C2A C3A H3A2 . . 109.5 ?
C2A C3A H3A3 . . 109.5 ?
H3A1 C3A H3A2 . . 109.5 ?
H3A1 C3A H3A3 . . 109.5 ?
H3A2 C3A H3A3 . . 109.5 ?
C2A C4A H4A1 . . 109.5 ?
C2A C4A H4A2 . . 109.5 ?
C2A C4A H4A3 . . 109.5 ?
H4A1 C4A H4A2 . . 109.5 ?
H4A1 C4A H4A3 . . 109.5 ?
H4A2 C4A H4A3 . . 109.5 ?
O1B C1B C2B . . 118.13(8) ?
O2B C1B O1B . . 122.42(8) ?
O2B C1B C2B . . 119.42(7) ?
C1B C2B H2B . . 108.3 ?
C1B C2B C3B . . 111.27(8) ?
C1B C2B C4B . . 109.15(8) ?
C3B C2B H2B . . 108.3 ?
C4B C2B H2B . . 108.3 ?
C4B C2B C3B . . 111.30(8) ?
C2B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C2B C3B H3B3 . . 109.5 ?
H3B1 C3B H3B2 . . 109.5 ?
H3B1 C3B H3B3 . . 109.5 ?
H3B2 C3B H3B3 . . 109.5 ?
C2B C4B H4B1 . . 109.5 ?
C2B C4B H4B2 . . 109.5 ?
C2B C4B H4B3 . . 109.5 ?
H4B1 C4B H4B2 . . 109.5 ?
H4B1 C4B H4B3 . . 109.5 ?
H4B2 C4B H4B3 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1A . 2.0449(6) y
Co1 O2A 2_655 2.0142(6) y
Co1 O1B . 2.1100(6) y
Co1 O1B 2_655 2.1198(6) y
Co1 O1W . 2.1768(6) y
Co1 O1W 2_655 2.1777(6) y
O1A C1A . 1.2755(10) ?
O2A C1A . 1.2533(10) ?
O1B C1B . 1.2878(9) ?
O2B C1B . 1.2510(11) ?
O1W H1W1 . 0.79(2) ?
O1W H1W2 . 0.88(2) ?
O2W H2W1 . 0.861(12) ?
O2W H2W2 . 0.884(11) ?
C1A C2A . 1.5191(12) ?
C2A H2A . 0.9800 ?
C2A C3A . 1.5187(15) ?
C2A C4A . 1.5176(16) ?
C3A H3A1 . 0.9600 ?
C3A H3A2 . 0.9600 ?
C3A H3A3 . 0.9600 ?
C4A H4A1 . 0.9600 ?
C4A H4A2 . 0.9600 ?
C4A H4A3 . 0.9600 ?
C1B C2B . 1.5179(12) ?
C2B H2B . 0.9800 ?
C2B C3B . 1.5340(14) ?
C2B C4B . 1.5329(14) ?
C3B H3B1 . 0.9600 ?
C3B H3B2 . 0.9600 ?
C3B H3B3 . 0.9600 ?
C4B H4B1 . 0.9600 ?
C4B H4B2 . 0.9600 ?
C4B H4B3 . 0.9600 ?
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
O1W H1W1 O2W . 0.79(2) 1.907(19) 2.6638(10) 161(2) y
O1W H1W2 O2B 2_655 0.88(2) 1.79(2) 2.6206(9) 158(2) y
O2W H2W1 O1A 2_645 0.861(12) 2.012(13) 2.7967(9) 151.0(13) y
O2W H2W2 O2B 4_566 0.884(11) 1.952(12) 2.8087(9) 163.0(14) y
C2B H2B O2A 2_655 0.98 2.47 3.3094(11) 144 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
Co1 O1A C1A C2A . -166.13(6)
Co1 O1A C1A O2A . 12.38(12)
O1A C1A C2A C3A . -168.74(8)
O1A C1A C2A C4A . 66.57(12)
O2A C1A C2A C3A . 12.65(12)
O2A C1A C2A C4A . -112.03(11)
Co1 O1B C1B O2B . 173.93(6)
Co1 O1B C1B O2B 2_645 -16.84(12)
Co1 O1B C1B C2B . -4.15(12)
Co1 O1B C1B C2B 2_645 165.09(6)
O1B C1B C2B C3B . -138.98(8)
O1B C1B C2B C4B . 97.80(9)
O2B C1B C2B C3B . 42.89(11)
O2B C1B C2B C4B . -80.33(10)
