#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/17/2211737.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_2211737
loop_
_publ_author_name
'Shi, Ai-E'
'Zhang, Shuang'
'Li, Bai-Yan'
'Hou, Yan-Jun'
'Hou, Guang-Feng'
_publ_section_title
;
 Hexaaquacobalt(II) bis[(4-nitrophenylsulfanyl)acetate]
;
_journal_coeditor_code           BI2120
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m266
_journal_paper_doi               10.1107/S1600536806054390
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (H2 O)6] (C8 H6 N O4 S)2'
_chemical_formula_moiety         'H12 Co1 O6 2+, 2(C8 H6 N O4 S -)'
_chemical_formula_sum            'C16 H24 Co N2 O14 S2'
_chemical_formula_weight         591.42
_chemical_name_systematic
;
Hexaaquacobalt(II) bis[(4-nitrophenylsulfanyl)acetate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.07(2)
_cell_angle_beta                 102.23(3)
_cell_angle_gamma                105.32(3)
_cell_formula_units_Z            1
_cell_length_a                   7.164(6)
_cell_length_b                   7.639(5)
_cell_length_c                   12.011(8)
_cell_measurement_reflns_used    5081
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.15
_cell_volume                     594.6(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5922
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             305
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0271
_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)+(0.0522P)²+0.4155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2379
_reflns_number_total             2700
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2120.cif
_cod_data_source_block           I
_cod_database_code               2211737
_cod_database_fobs_code          2211737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.5000 0.0000 0.02268(12) Uani d S 1
O O5 -0.0142(2) 0.22292(19) -0.04278(14) 0.0352(3) Uani d D 1
H H8 0.0946 0.1983 -0.0252 0.053 Uiso d RD 1
H H7 -0.1120 0.1356 -0.0397 0.053 Uiso d RD 1
O O6 0.3214(2) 0.5803(2) 0.06909(14) 0.0323(3) Uani d D 1
H H9 0.3799 0.6198 0.0198 0.049 Uiso d RD 1
H H10 0.3749 0.5020 0.0932 0.049 Uiso d RD 1
O O7 -0.0400(2) 0.4862(2) 0.16695(13) 0.0354(3) Uani d D 1
H H11 -0.1642 0.4456 0.1634 0.053 Uiso d RD 1
H H12 0.0239 0.4279 0.2040 0.053 Uiso d RD 1
N N1 0.8216(3) -0.2458(3) 0.65636(19) 0.0440(5) Uani d . 1
O O2 0.2937(2) 0.0813(2) 0.02457(14) 0.0361(3) Uani d . 1
O O1 0.5454(2) 0.3446(2) 0.12537(15) 0.0382(4) Uani d . 1
O O4 0.7618(4) -0.4174(3) 0.6181(2) 0.0693(6) Uani d . 1
O O3 0.9129(4) -0.1658(3) 0.76007(17) 0.0700(7) Uani d . 1
S S1 0.67040(8) 0.23290(7) 0.33680(5) 0.03332(14) Uani d . 1
C C1 0.7095(3) 0.0796(3) 0.42356(18) 0.0275(4) Uani d . 1
C C2 0.6363(3) -0.1170(3) 0.3830(2) 0.0346(5) Uani d . 1
H H1 0.5620 -0.1766 0.3042 0.042 Uiso calc R 1
C C3 0.6737(4) -0.2240(3) 0.4596(2) 0.0377(5) Uani d . 1
H H2 0.6262 -0.3554 0.4328 0.045 Uiso calc R 1
C C4 0.7824(3) -0.1329(3) 0.5760(2) 0.0332(4) Uani d . 1
C C5 0.8576(3) 0.0623(3) 0.61961(19) 0.0359(5) Uani d . 1
H H3 0.9309 0.1207 0.6987 0.043 Uiso calc R 1
C C6 0.8205(3) 0.1671(3) 0.5422(2) 0.0346(5) Uani d . 1
H H4 0.8703 0.2984 0.5694 0.042 Uiso calc R 1
C C7 0.5187(3) 0.0701(3) 0.19517(18) 0.0326(4) Uani d . 1
H H5 0.5974 -0.0017 0.1624 0.039 Uiso calc R 1
H H6 0.4031 -0.0181 0.2057 0.039 Uiso calc R 1
C C8 0.4463(3) 0.1742(3) 0.10922(18) 0.0290(4) 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'
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'
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
O5 Co1 O5 . 2_565 180.00(10)
O5 Co1 O7 . . 90.71(7)
O5 Co1 O7 2_565 . 89.29(7)
O5 Co1 O7 . 2_565 89.29(7)
O5 Co1 O7 2_565 2_565 90.71(7)
O7 Co1 O7 . 2_565 180.0
O5 Co1 O6 . 2_565 90.63(7)
O5 Co1 O6 2_565 2_565 89.37(7)
O7 Co1 O6 . 2_565 88.52(7)
O7 Co1 O6 2_565 2_565 91.48(7)
O5 Co1 O6 . . 89.37(7)
O5 Co1 O6 2_565 . 90.63(7)
O7 Co1 O6 . . 91.48(7)
O7 Co1 O6 2_565 . 88.52(7)
O6 Co1 O6 2_565 . 180.00(9)
Co1 O5 H8 . . 117.8
Co1 O5 H7 . . 122.4
H8 O5 H7 . . 110.9
Co1 O6 H9 . . 110.6
Co1 O6 H10 . . 119.9
H9 O6 H10 . . 107.9
Co1 O7 H11 . . 111.6
Co1 O7 H12 . . 117.4
H11 O7 H12 . . 109.8
O3 N1 O4 . . 121.8(2)
O3 N1 C4 . . 119.0(2)
O4 N1 C4 . . 119.2(2)
C1 S1 C7 . . 102.22(11)
C2 C1 C6 . . 119.28(19)
C2 C1 S1 . . 125.04(17)
C6 C1 S1 . . 115.68(16)
C3 C2 C1 . . 120.2(2)
C3 C2 H1 . . 119.9
C1 C2 H1 . . 119.9
C4 C3 C2 . . 118.9(2)
C4 C3 H2 . . 120.5
C2 C3 H2 . . 120.5
C3 C4 C5 . . 122.6(2)
C3 C4 N1 . . 118.8(2)
C5 C4 N1 . . 118.6(2)
C6 C5 C4 . . 117.9(2)
C6 C5 H3 . . 121.1
C4 C5 H3 . . 121.1
C5 C6 C1 . . 121.1(2)
C5 C6 H4 . . 119.4
C1 C6 H4 . . 119.4
C8 C7 S1 . . 111.02(15)
C8 C7 H5 . . 109.4
S1 C7 H5 . . 109.4
C8 C7 H6 . . 109.4
S1 C7 H6 . . 109.4
H5 C7 H6 . . 108.0
O2 C8 O1 . . 124.39(19)
O2 C8 C7 . . 116.74(19)
O1 C8 C7 . . 118.84(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O5 . 2.0405(19)
Co1 O6 . 2.144(2)
Co1 O7 . 2.105(2)
Co1 O5 2_565 2.0405(19)
Co1 O7 2_565 2.105(2)
Co1 O6 2_565 2.144(2)
O5 H8 . 0.843
O5 H7 . 0.844
O6 H9 . 0.855
O6 H10 . 0.857
O7 H11 . 0.850
O7 H12 . 0.844
N1 O3 . 1.216(3)
N1 O4 . 1.218(3)
N1 C4 . 1.454(3)
O2 C8 . 1.245(3)
O1 C8 . 1.258(3)
S1 C1 . 1.760(2)
S1 C7 . 1.800(2)
C1 C2 . 1.392(3)
C1 C6 . 1.397(3)
C2 C3 . 1.382(3)
C2 H1 . 0.930
C3 C4 . 1.375(3)
C3 H2 . 0.930
C4 C5 . 1.384(3)
C5 C6 . 1.376(3)
C5 H3 . 0.930
C6 H4 . 0.930
C7 C8 . 1.517(3)
C7 H5 . 0.970
C7 H6 . 0.970
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
O5 H7 O2 2 0.84 1.89 2.720(3) 169.2
O5 H8 O2 . 0.84 1.93 2.749(3) 163.5
O6 H9 O1 2_665 0.85 1.98 2.813(3) 164.7
O6 H10 O1 . 0.86 1.96 2.802(3) 165.4
O7 H11 O1 1_455 0.85 1.93 2.773(3) 169.8
O7 H12 O3 2_656 0.84 2.27 3.053(3) 154.5
