Crystal structure of <i>catena</i>-poly[[[di-aqua-bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i>)cobalt(II)]-μ-aqua-κ<sup>2</sup><i>O</i>:<i>O</i>] dihydrate].
Hökelek, Tuncer; Akduran, Nurcan; Özkaya, Safiye; Necefoğlu, Hacali; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 708–712; doi:10.1107/S2056989017005564

data_2311371
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[di-aqua-bis-(2,4,6-tri-methyl-benzoato-\k<i>O</i>)cobalt(II)]-\m-aqua-\k<sup>2</sup><i>O</i>:<i>O</i>]
 dihydrate].
;
_journal_coeditor_code           PJ2043
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              708
_journal_page_last               712
_journal_paper_doi               10.1107/S2056989017005564
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (C10 H11 O2)2 (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C20 H28 Co O7, 2(H2 O)'
_chemical_formula_sum            'C20 H32 Co O9'
_chemical_formula_weight         475.39
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaquabis(2,4,6-trimethylbenzoato-\k<i>O</i>)cobalt(II)]-\m-aqua-\k^2^<i>O</i>:<i>O</i>'] dihydrate]'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.894(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5261(5)
_cell_length_b                   10.1413(2)
_cell_length_c                   8.0906(2)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.76
_cell_volume                     2421.27(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and PLATON (Spek,
2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25445
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>SADABS</i>; Bruker, 2012
;
_exptl_crystal_colour            'translucent light pink'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.178
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0725P)^2^+9.9721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                2448
_reflns_number_total             2957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pj2043sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311371