#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/33/2213338.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_2213338
loop_
_publ_author_name
'Qi Zhang'
'Jian Gong'
_publ_section_title
;
 Tetraaquabis[2-(4-pyridyl)ethanesulfonato-κN]cobalt(II)
;
_journal_coeditor_code           HB2348
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1300
_journal_page_last               m1301
_journal_paper_doi               10.1107/S1600536807015292
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C7 H8 O3 S)2 (H2 O)4]'
_chemical_formula_moiety         'C14 H24 Co N2 O10 S2'
_chemical_formula_sum            'C14 H24 Co N2 O10 S2'
_chemical_formula_weight         503.40
_chemical_name_systematic
;
Tetraaquabis[2-(4-pyridyl)ethanesulfonato-\kN]cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1469(8)
_cell_length_b                   8.7961(7)
_cell_length_c                   12.4910(10)
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.23
_cell_volume                     1001.22(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       ω
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5462
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1900
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0240
_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/[σ²(Fo²)+(0.0298P)²+0.559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                1695
_reflns_number_total             1900
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2348.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1001.20(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213338
_cod_database_fobs_code          2213338
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
Co Co1 0.5000 0.5000 0.5000 0.02008(11) Uani d S 1
S S1 1.25646(5) 0.55836(6) 0.09368(4) 0.02584(13) Uani d . 1
O O2W 0.56803(16) 0.70324(16) 0.57530(12) 0.0301(3) Uani d D 1
O O1W 0.35172(16) 0.62465(18) 0.39434(11) 0.0335(3) Uani d D 1
N N1 0.67513(16) 0.52338(17) 0.39859(12) 0.0229(3) Uani d . 1
C C3 0.8992(2) 0.5986(2) 0.26877(16) 0.0278(4) Uani d . 1
C C2 0.7655(2) 0.5420(2) 0.22510(15) 0.0297(4) Uani d . 1
H H2 0.7481 0.5278 0.1497 0.036 Uiso calc R 1
C C5 0.8062(2) 0.5732(2) 0.44080(15) 0.0273(4) Uani d . 1
H H5 0.8218 0.5831 0.5167 0.033 Uiso calc R 1
C C4 0.9194(2) 0.6109(2) 0.37965(16) 0.0289(4) Uani d . 1
H H4 1.0106 0.6449 0.4133 0.035 Uiso calc R 1
C C1 0.6579(2) 0.5064(2) 0.29202(15) 0.0266(4) Uani d . 1
H H1 0.5670 0.4680 0.2606 0.032 Uiso calc R 1
C C7 1.1026(2) 0.5074(2) 0.16362(17) 0.0293(4) Uani d . 1
H H7A 1.0358 0.4427 0.1166 0.035 Uiso calc R 1
H H7B 1.1366 0.4469 0.2278 0.035 Uiso calc R 1
O O3 1.35377(15) 0.64332(18) 0.17144(10) 0.0330(3) Uani d . 1
O O2 1.20187(16) 0.65348(18) 0.00362(11) 0.0369(4) Uani d . 1
O O1 1.3213(2) 0.41775(19) 0.06149(15) 0.0535(5) Uani d . 1
C C6 1.0185(2) 0.6451(2) 0.19857(18) 0.0352(5) Uani d . 1
H H6A 1.0871 0.7159 0.2389 0.042 Uiso calc R 1
H H6B 0.9739 0.6991 0.1343 0.042 Uiso calc R 1
H H9 0.357(3) 0.636(3) 0.3286(13) 0.049(7) Uiso d D 1
H H11 0.605(3) 0.765(3) 0.5346(18) 0.053(8) Uiso d D 1
H H10 0.508(3) 0.751(3) 0.6112(19) 0.060(8) Uiso d D 1
H H8 0.311(3) 0.695(2) 0.4225(17) 0.048(8) Uiso d 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
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
O2W Co1 O2W 3_666 . 180.0
O2W Co1 O1W 3_666 3_666 89.27(6)
O2W Co1 O1W . 3_666 90.73(6)
O2W Co1 O1W 3_666 . 90.73(6)
O2W Co1 O1W . . 89.27(6)
O1W Co1 O1W 3_666 . 180.0
O2W Co1 N1 3_666 . 91.42(6)
O2W Co1 N1 . . 88.58(6)
O1W Co1 N1 3_666 . 86.94(6)
O1W Co1 N1 . . 93.06(6)
O2W Co1 N1 3_666 3_666 88.58(6)
O2W Co1 N1 . 3_666 91.42(6)
O1W Co1 N1 3_666 3_666 93.06(6)
O1W Co1 N1 . 3_666 86.94(6)
N1 Co1 N1 . 3_666 180.0
O1 S1 O2 . . 113.51(10)
O1 S1 O3 . . 112.41(10)
O2 S1 O3 . . 111.56(9)
O1 S1 C7 . . 106.41(10)
O2 S1 C7 . . 106.96(9)
O3 S1 C7 . . 105.34(9)
Co1 O2W H11 . . 113.9(18)
Co1 O2W H10 . . 118.5(19)
H11 O2W H10 . . 108(2)
Co1 O1W H9 . . 126.1(17)
Co1 O1W H8 . . 114.5(17)
H9 O1W H8 . . 114(2)
C1 N1 C5 . . 116.94(16)
C1 N1 Co1 . . 123.40(12)
C5 N1 Co1 . . 119.27(12)
C4 C3 C2 . . 117.23(17)
C4 C3 C6 . . 121.16(19)
C2 C3 C6 . . 121.61(19)
C1 C2 C3 . . 119.56(18)
C1 C2 H2 . . 120.2
C3 C2 H2 . . 120.2
N1 C5 C4 . . 123.31(18)
N1 C5 H5 . . 118.3
C4 C5 H5 . . 118.3
C5 C4 C3 . . 119.57(18)
C5 C4 H4 . . 120.2
C3 C4 H4 . . 120.2
N1 C1 C2 . . 123.31(18)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C6 C7 S1 . . 112.47(13)
C6 C7 H7A . . 109.1
S1 C7 H7A . . 109.1
C6 C7 H7B . . 109.1
S1 C7 H7B . . 109.1
H7A C7 H7B . . 107.8
C3 C6 C7 . . 111.03(16)
C3 C6 H6A . . 109.4
C7 C6 H6A . . 109.4
C3 C6 H6B . . 109.4
C7 C6 H6B . . 109.4
H6A C6 H6B . . 108.0
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 O2W 3_666 2.0897(14) ?
Co1 O2W . 2.0897(14) y
Co1 O1W 3_666 2.1151(14) ?
Co1 O1W . 2.1151(14) y
Co1 N1 . 2.1363(15) y
Co1 N1 3_666 2.1363(15) ?
S1 O1 . 1.4436(16) ?
S1 O2 . 1.4553(15) ?
S1 O3 . 1.4644(14) ?
S1 C7 . 1.7772(18) ?
O2W H11 . 0.838(16) ?
O2W H10 . 0.852(16) ?
O1W H9 . 0.832(16) ?
O1W H8 . 0.819(16) ?
N1 C1 . 1.335(2) ?
N1 C5 . 1.341(2) ?
C3 C4 . 1.385(3) ?
C3 C2 . 1.388(3) ?
C3 C6 . 1.514(3) ?
C2 C1 . 1.381(3) ?
C2 H2 . 0.9500 ?
C5 C4 . 1.379(3) ?
C5 H5 . 0.9500 ?
C4 H4 . 0.9500 ?
C1 H1 . 0.9500 ?
C7 C6 . 1.520(3) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
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
O1W H9 O3 1_455 0.832(16) 1.962(16) 2.7906(19) 174(3)
O1W H8 O2 4_476 0.819(16) 1.992(16) 2.806(2) 172(2)
O2W H11 O1 2_755 0.838(16) 1.957(17) 2.794(2) 176(2)
O2W H10 O3 4_476 0.852(16) 1.896(17) 2.7408(19) 171(3)
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
O2W Co1 N1 C1 3_666 47.59(15)
O2W Co1 N1 C1 . -132.41(15)
O1W Co1 N1 C1 3_666 136.79(15)
O1W Co1 N1 C1 . -43.21(15)
O2W Co1 N1 C5 3_666 -139.79(14)
O2W Co1 N1 C5 . 40.21(14)
O1W Co1 N1 C5 3_666 -50.60(14)
O1W Co1 N1 C5 . 129.40(14)
C4 C3 C2 C1 . 2.5(3)
C6 C3 C2 C1 . -177.55(18)
C1 N1 C5 C4 . 1.9(3)
Co1 N1 C5 C4 . -171.19(15)
N1 C5 C4 C3 . 0.5(3)
C2 C3 C4 C5 . -2.7(3)
C6 C3 C4 C5 . 177.37(18)
C5 N1 C1 C2 . -2.1(3)
Co1 N1 C1 C2 . 170.68(15)
C3 C2 C1 N1 . -0.1(3)
O1 S1 C7 C6 . -177.49(17)
O2 S1 C7 C6 . -55.84(18)
O3 S1 C7 C6 . 62.98(18)
C4 C3 C6 C7 . 99.8(2)
C2 C3 C6 C7 . -80.1(2)
S1 C7 C6 C3 . -173.42(15)
