Crystal structure of a Co^II^ coordination polymer: <i>catena</i>-poly[[μ-aqua-bis(μ-2-methylpropanoato)-κ^2^<i>O</i>:<i>O</i>';κ^2^<i>O</i>:<i>O</i>-cobalt(II)] monohydrate]
Fischer, Andrei I.; Gurzhiy, Vladislav V.; Aleksandrova, Julia V.; Pakina, Maria I.; Acta Crystallographica Section E 73 (2017) 318–321; doi:10.1107/S2056989017001360

data_2242033
_publ_section_title
;
 Crystal structure of a Co^II^ coordination polymer:
 <i>catena</i>-poly[[\m-aqua-bis(\m-2-methylpropanoato)-\k^2^<i>O</i>:<i>O</i>';\k^2^<i>O</i>:<i>O</i>-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
'<i>catena</i>-Poly[[\m-aqua-bis(\m-2-methylpropanoato)-\k^2^<i>O</i>:<i>O</i>';\k^2^<i>O</i>:<i>O</i>-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
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            zs2371sup1.cif
_cod_data_source_block           I
_cod_database_code               2242033